NAMD-L: By Author
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Starting: Fri Jan 03 2020 - 07:25:25 CST
Ending: Thu Dec 30 2021 - 09:20:14 CST
- Aalap Parikh
- Aashish Bhatt
- Abhijit Gogoi
- Abhishek Acharya
- Multiple replica WTM-eABF simulations interrupted during replica sharing step (Tue Jan 26 2021 - 04:48:33 CST)
- Re: Calculating 2D PMF from 1D eABF simulations using CZAR estimator. (Thu Nov 19 2020 - 00:02:49 CST)
- Abhishek TYAGI
- Acharya, Atanu
- achchirangeebi
- Adupa Vasista
- Ahmad Alqaisi
- Aksimentiev, Aleksei
- Alao, John-Paul
- Alessandro Ruda
- Alex Balaeff
- Alex Hummels
- Alexander Adams
- Alexander Balaeff
- Alexandre Suman de Araújo
- Alexei Rossokhin
- Alireza Mansouri
- alli suliat
- Almeida-Hernández, Yasser, Dr.
- Alsaloum, Matthew
- Amir Zeb
- Andre Farias de Moura
- Anup Prasad
- Aravinda Munasinghe
- Aritz Leonardo Liceranzu
- Artur Hermano
- Arturo Fernandez
- Ashkan Shekaari
- Re: question about free energy calculation through FEP method in NAMD (Wed Jul 14 2021 - 05:50:01 CDT)
- Re: question about free energy calculation through FEP method in NAMD (Wed Jul 14 2021 - 05:42:02 CDT)
- Ashutosh Shandilya
- User defined signal 2 ERROR: One or more process (first noticed rank 7) terminated with signal 12 (Wed Nov 17 2021 - 09:09:07 CST)
- Asmi Mahmood
- Atanu Maity
- Athreya, Nagendra Bala Murali
- Re: Asymmetric concentration gradient: non-periodic z-boundary for only ions (Wed Sep 02 2020 - 21:35:55 CDT)
- Axel Kohlmeyer
- Re: NAMD performance on a supercomputer with Intel Xeon Platinum 8160 and 100Gb Intel Omni-Path Full-Fat Tree (Tue Nov 30 2021 - 09:50:28 CST)
- Basanta Acharya
- Bassam Haddad
- Batuhan Kav
- ben estimated.com
- Bennion, Brian
- Boyan Bonev
- Brian Radak
- Re: Problem with titration curve with cphanalyze script CYS and LYS (Constant pH Molecular Dynamics ) (Fri Dec 10 2021 - 16:01:10 CST)
- Cameron Grant
- Capponi, Sara
- Cardenas, Alfredo E
- Re: Is there a way to stop a MD run before the END_OF_RUN timestep? (Wed May 27 2020 - 19:11:32 CDT)
- Re: Is there a way to stop a MD run before the END_OF_RUN timestep? (Wed May 27 2020 - 13:09:41 CDT)
- Carlo Guardiani
- Cavalleri A.
- Ceren Ciraci
- Chandni Tiwari
- Chathuranga Siriwardhana
- Chen, Charles
- Chris Chipot
- Chunli Yan
- Chythra J N
- Constantin Gunkel
- Daipayan Sarkar
- Dalhaimer, Paul Matthew
- David Baker
- David Hardy
- Re: NAMD performance on a supercomputer with Intel Xeon Platinum 8160 and 100Gb Intel Omni-Path Full-Fat Tree (Mon Dec 06 2021 - 16:51:36 CST)
- David Sept
- David Tang
- Debadrita Basu
- DENILSON FERREIRA DE OLIVEIRA
- Dhiraj Srivastava
- Diship Srivastava
- divyabharathi korlepara
- Dongyue Liang
- Dr. Anupama Tiwari
- Dr. Eddie
- Ebru Çetin
- Ethan Croitoru
- Free Energy Calculations on Helical Dimer: Separation Run Snaps Back (Sun Apr 18 2021 - 15:26:27 CDT)
- Fabrice Gardebien
- Faisal, H M Nasrullah
- Re: Query regarding 'Protein:ligand Standard Binding Free Energies' tutorial (Tue Dec 22 2020 - 20:52:34 CST)
- Query regarding 'Protein:ligand Standard Binding Free Energies' tutorial (Tue Dec 22 2020 - 14:39:15 CST)
- Re: Output of harmonic restrains effect in alchemical route of protein-ligand binding free energy calculation (Thu Sep 17 2020 - 16:07:10 CDT)
- Re: Output of harmonic restrains effect in alchemical route of protein-ligand binding free energy calculation (Thu Sep 17 2020 - 13:20:05 CDT)
- Farag Mosa
- Fateme Ghadirian
- Federico Rui
- Francesco Coppola
- Francesco Pietra
- Frank Duan
- Frank Lam
- Gawtak Kim
- Geist, Norman
- Gerald Keller
- Giacomo Fiorin
- Re: NAMD performance on a supercomputer with Intel Xeon Platinum 8160 and 100Gb Intel Omni-Path Full-Fat Tree (Tue Nov 30 2021 - 09:29:40 CST)
- Re: NAMD performance on a supercomputer with Intel Xeon Platinum 8160 and 100Gb Intel Omni-Path Full-Fat Tree (Tue Nov 30 2021 - 08:33:18 CST)
- Re: Rattle algorithm failure while restarting metadynamics simulation (Fri Oct 29 2021 - 10:01:01 CDT)
- Re: performance scaling of CUDA accelerated NAMD over multiple nodes (Sat Sep 18 2021 - 10:52:51 CDT)
- Re: performance scaling of CUDA accelerated NAMD over multiple nodes (Fri Sep 17 2021 - 08:41:15 CDT)
- Re: eABF 3D sampling using distance Colvars + X and Y: averaged PMF difference to 1D sampling (Sat Aug 14 2021 - 12:17:53 CDT)
- Re: Compiling issue: selfcompiled NAMD2.14 multicore version factor ~2x slower (Sat Aug 07 2021 - 15:40:42 CDT)
- Re: I frequently get FATAL ERROR: Unable to open text file clc_test.equil.1.colvars.state: File exists when running across multiple nodes (Mon Dec 14 2020 - 08:35:16 CST)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Thu Oct 22 2020 - 15:45:17 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Wed Oct 21 2020 - 14:08:35 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Wed Oct 21 2020 - 10:26:15 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Tue Oct 20 2020 - 16:01:43 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Mon Oct 19 2020 - 13:34:20 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Fri Oct 16 2020 - 09:10:26 CDT)
- Re: Output of harmonic restrains effect in alchemical route of protein-ligand binding free energy calculation (Thu Sep 17 2020 - 16:48:19 CDT)
- Re: Output of harmonic restrains effect in alchemical route of protein-ligand binding free energy calculation (Thu Sep 17 2020 - 14:42:53 CDT)
- Re: Output of harmonic restrains effect in alchemical route of protein-ligand binding free energy calculation (Thu Sep 17 2020 - 10:40:50 CDT)
- Re: error: minimizer slowly moving xxx atoms with bad contacts downhill (Tue May 26 2020 - 15:16:08 CDT)
- Re: Is there a way to stop a MD run before the END_OF_RUN timestep? (Tue May 26 2020 - 15:14:19 CDT)
- Re: error: minimizer slowly moving xxx atoms with bad contacts downhill (Tue May 26 2020 - 10:50:43 CDT)
- Re: Umbrella sampling of AA and CNT dissociation, pmf doesn't flatten & reduces over large distances... (Thu Apr 16 2020 - 13:05:59 CDT)
- Re: Umbrella sampling of AA and CNT dissociation, pmf doesn't flatten & reduces over large distances... (Thu Apr 16 2020 - 09:13:14 CDT)
- Re: [External Email] Re: [External Email] Re: Cations spontaneous binding pathway with PMF calculation? (Fri Jan 31 2020 - 10:35:02 CST)
- Gianluca Interlandi
- GILLET Natacha
- GIUSEPPE LEONARDO LICARI
- Goedde, Chris
- Gumbart, JC
- Re: difficulty converting namd2 channel system to namd3 Atom velocity too fast, box too small errors. (Tue Jul 27 2021 - 10:52:32 CDT)
- Re: Query regarding 'Protein:ligand Standard Binding Free Energies' tutorial (Tue Dec 22 2020 - 20:43:36 CST)
- Guna Mandava
- Hadi Rahmaninejad
- HANNAH MARIE BURTON
- Hannah Scott
- Haohao Fu
- Harish Srinivasan
- Hasith Sathsindu
- HEMANTH H
- Hemanth Haridas
- Hendrik Schröder
- Herald Delis
- Himanshu Joshi
- Hsubo Luo
- hua hao
- I. Camps
- Indrajit Deb
- Ingrid Bernardes Santana Martins
- Isaac Asare Kwaku
- Ishaan Roy
- Itamar Kass
- Ivaylo Nikolaev Ivanov
- James Kress
- James M Davis
- JC Gumbart
- Re: Protein:ligand standard binding free energies clarification question (Tue Oct 20 2020 - 23:33:22 CDT)
- Re: Asymmetric concentration gradient: non-periodic z-boundary for only ions (Tue Aug 25 2020 - 19:27:34 CDT)
- Jeff Comer
- Jeffrey Potoff
- jiali wang
- Re: [External Email] Re: how to disable the periodic condition tracking two atom distance (Fri Jun 12 2020 - 13:42:29 CDT)
- Re: [External Email] Re: how to disable the periodic condition tracking two atom distance (Fri Jun 12 2020 - 13:10:20 CDT)
- Re: [External Email] Re: how to disable the periodic condition tracking two atom distance (Thu Jun 11 2020 - 11:49:54 CDT)
- Re: [External Email] Re: [External Email] Re: [External Email] Re: Cations spontaneous binding pathway with PMF calculation? (Fri Jan 31 2020 - 10:36:51 CST)
- Re: [External Email] Re: [External Email] Re: Cations spontaneous binding pathway with PMF calculation? (Fri Jan 31 2020 - 10:30:02 CST)
- jing liang
- Joao Ribeiro
- Senior Investigator/ Investigator Position (Molecular Dynamics) at Silicon Therapeutics (Mon Aug 03 2020 - 12:51:52 CDT)
- Senior Investigator/ Investigator Position (Quantum Mechanics) at Silicon Therapeutics (Mon Aug 03 2020 - 07:50:06 CDT)
- Re: Re: FATAL ERROR in protein minimization by drude model : UNABLE TO FIND ANGLE PARAMETERS FOR CD2O1A OD2C1A LPDO1 (Thu Feb 06 2020 - 10:42:41 CST)
- Re: Re: FATAL ERROR in protein minimization by drude model : UNABLE TO FIND ANGLE PARAMETERS FOR CD2O1A OD2C1A LPDO1 (Wed Feb 05 2020 - 09:18:50 CST)
- Re: Re: FATAL ERROR in protein minimization by drude model : UNABLE TO FIND ANGLE PARAMETERS FOR CD2O1A OD2C1A LPDO1 (Tue Feb 04 2020 - 09:02:41 CST)
- Joao Ribeiro KS
- Joey Farrell
- John Stone
- Jose Correa
- Joseph Farran
- joseph pareti
- Josh Vermaas
- Re: NAMD took more than 1 day on 36 cpu to complete 1ns simulation for a 77000 system (Mon Nov 16 2020 - 11:13:36 CST)
- Re: NAMD took more than 1 day on 36 cpu to complete 1ns simulation for a 77000 system (Mon Nov 16 2020 - 10:01:54 CST)
- Re: Getting high performance on multi-copy (replica) GPU simulations (Tue Sep 22 2020 - 13:04:26 CDT)
- Re: toppar_water_ions.str NAMD format for last version of C36 (on July 2020) (Sun Sep 13 2020 - 10:45:31 CDT)
- Re: toppar_water_ions.str NAMD format for last version of C36 (on July 2020) (Sat Sep 12 2020 - 16:44:27 CDT)
- Re: : Re: The HIP version of NAMD gets wrong results when computing on more than one node (Fri Aug 28 2020 - 18:21:18 CDT)
- Re: Re: The HIP version of NAMD gets wrong results when computing on more than one node (Fri Jul 03 2020 - 23:17:09 CDT)
- Re: The HIP version of NAMD gets wrong results when computing on more than one node (Fri Jul 03 2020 - 10:33:14 CDT)
- Re: The HIP version of NAMD gets wrong results when computing on more than one node (Fri Jul 03 2020 - 05:54:33 CDT)
- Re: [External Email] Re: how to disable the periodic condition tracking two atom distance (Fri Jun 12 2020 - 13:41:22 CDT)
- Re: how to disable the periodic condition tracking two atom distance (Wed Jun 10 2020 - 15:10:35 CDT)
- Re: Is there a way to stop a MD run before the END_OF_RUN timestep? (Wed May 27 2020 - 16:00:44 CDT)
- José VillalaÃn
- Julian David Baquero Contreras
- Julio Maia
- Justine Raymond
- Jérôme Hénin
- Re: Bug advisory and workaround: alchemical FEP with IDWS can give wrong comparison energies (Fri Nov 05 2021 - 12:13:48 CDT)
- Re: Bug advisory and workaround: alchemical FEP with IDWS can give wrong comparison energies (Fri Nov 05 2021 - 12:10:35 CDT)
- Bug advisory and workaround: alchemical FEP with IDWS can give wrong comparison energies (Fri Nov 05 2021 - 11:12:18 CDT)
- Re: eABF 3D sampling using distance Colvars + X and Y: averaged PMF difference to 1D sampling (Fri Aug 27 2021 - 07:05:16 CDT)
- Re: eABF 3D sampling using distance Colvars + X and Y: averaged PMF difference to 1D sampling (Thu Aug 26 2021 - 07:01:19 CDT)
- Re: question about free energy calculation through FEP method in NAMD (Wed Jul 14 2021 - 05:31:05 CDT)
- Re: Problem of calculating PMF changed by tilt angle using extended ABF (Mon Jun 07 2021 - 05:30:26 CDT)
- Re: question about In silico alchemy: tutorial for alchemical free-energy perturbation calculations with NAMD (Thu May 27 2021 - 04:28:37 CDT)
- Re: Free Energy Calculations on Helical Dimer: Separation Run Snaps Back (Mon Apr 19 2021 - 11:04:49 CDT)
- Re: Calculating 2D PMF from 1D eABF simulations using CZAR estimator. (Mon Nov 16 2020 - 14:10:50 CST)
- Re: Calculating 2D PMF from 1D eABF simulations using CZAR estimator. (Wed Nov 11 2020 - 13:53:36 CST)
- Re: COLVARs for Cremer-Pople puckering parameters in NAMD Metadynamics (Wed Oct 07 2020 - 05:26:59 CDT)
- Kaique Gracia De Sá Billotta
- Kendall Byler
- Kevin Chan
- Khoualdi Asma Feriel
- Kodituwakku,Dimuthu Nirmani
- Kosar Khajeh
- Krishna Vkm
- Krithika Unmesh
- Kushal Raj Roy
- Kushal Roy
- L-
- Laura Lopes
- Lennart Nilsson
- Liqun Zhang
- Lorenzo Casalino
- Luba Simhaev
- Lucas Neumann
- Luis Cebamanos
- M. A
- Re: question about free energy calculation through FEP method in NAMD (Wed Jul 14 2021 - 14:40:56 CDT)
- Re: question about In silico alchemy: tutorial for alchemical free-energy perturbation calculations with NAMD (Fri May 28 2021 - 09:44:14 CDT)
- Mani Kandan
- Marawan Hussien
- Marcelo C. R. Melo
- Marcos Verissimo Alves
- Maria Bykhovskaia
- Maria Kontoyianni
- Mariano Spivak
- Mateusz Bieniek
- Matthew Guberman-Pfeffer
- Mauro Sgroi
- Maxim Abalenkov
- Maximilian Ebert
- McGuire, Kelly
- Mersch, Kacey
- Mi Yang
- Binding free energy analysis at specific time interval during MD trajectory (Thu Jul 08 2021 - 13:48:20 CDT)
- Re: Ambiguity among number of residues as counted in VMD and PyMol for RMSF (Wed Dec 30 2020 - 11:17:23 CST)
- Re: Ambiguity among number of residues as counted in VMD and PyMol for RMSF (Wed Dec 30 2020 - 08:04:13 CST)
- Re: Ambiguity among number of residues as counted in VMD and PyMol for RMSF (Wed Dec 30 2020 - 01:27:03 CST)
- Ambiguity among number of residues as counted in VMD and PyMol for RMSF (Thu Dec 24 2020 - 13:02:23 CST)
- Re: ERROR: Atoms moving too fast; simulation has become unstable (2 atoms on patch 42 pe 18). (Thu Dec 24 2020 - 02:44:32 CST)
- Miao, Yinglong
- Michael Joseph Robertson
- Michael Robinson
- Michael Von Domaros
- Re: [3.0alpha5] Low global CUDA exclusion count. System is stable without cudaSOAIntegrate or without rigidBonds. (Mon Aug 03 2020 - 18:39:14 CDT)
- Mike McCallum
- Mikhail Suyetin
- Ming Sun
- Miro Astore
- Mohammad Mehdi Pirnia
- Mohammed umar Sheriff
- molaical
- Monika Kumari
- Monika Madhavi
- Morgan Packer
- Mortimer Hemmit
- Moumita Saharay
- Nadia Elghobashi-Meinhardt
- Nadira Khatoon
- Namho Kim
- Nan Li
- Nancy Singh
- Natalia Ostrowska
- Re: Job stopped without any error message (probably a load balancing issue?) (Fri Oct 15 2021 - 04:18:40 CDT)
- Nate Walkins
- Nicholas M. Glykos
- Nicolás Marcelo Rozas Castro
- Nikhil Maroli
- nikolaev_at_spbau.ru
- Norman Geist
- oivalf_nix_at_yahoo.com
- Oleksii Zdorevskyi
- Oscar Bastidas
- Osvalds Verners
- Pang, Yui Tik
- Paula Mihaljevic-Juric
- Pawel Kedzierski
- Peter Freddolino
- Re: Ambiguity among number of residues as counted in VMD and PyMol for RMSF (Wed Dec 30 2020 - 12:52:19 CST)
- Re: Ambiguity among number of residues as counted in VMD and PyMol for RMSF (Mon Dec 28 2020 - 23:44:34 CST)
- Re: NAMD took more than 1 day on 36 cpu to complete 1ns simulation for a 77000 system (Mon Nov 16 2020 - 11:40:28 CST)
- Peter Mawanga
- Peter Rosenquist
- Pradeepti Kampani
- Prathit Chatterjee
- Pratik Narain Srivastava
- PREMANANDA BASAK
- Prince, Chandler
- Qasim Pars
- Rabiul Gazi
- Rafael Bernardi
- raghav singh
- Rakesh Roy
- Raman Preet Singh
- Ramon Mendoza Uriarte
- Randall Hall
- Randy J. Zauhar
- Ratnika Sharma
- Renfro, Michael
- René Hafner TUK
- Re: eABF 3D sampling using distance Colvars + X and Y: averaged PMF difference to 1D sampling (Fri Aug 27 2021 - 08:47:26 CDT)
- Re: eABF 3D sampling using distance Colvars + X and Y: averaged PMF difference to 1D sampling (Thu Aug 26 2021 - 13:52:19 CDT)
- Re: eABF 3D sampling using distance Colvars + X and Y: averaged PMF difference to 1D sampling (Sat Aug 14 2021 - 12:28:46 CDT)
- eABF 3D sampling using distance Colvars + X and Y: averaged PMF difference to 1D sampling (Sat Aug 14 2021 - 10:22:37 CDT)
- Re: Compiling issue: selfcompiled NAMD2.14 multicore version factor ~2x slower - SOLVED (Sat Aug 07 2021 - 17:44:01 CDT)
- Rimon Riju
- Ritu Arora
- Ropon-Palacios G.
- ROPÓN-PALACIOS G.
- Ropón-Palacios G.
- Roshan Shrestha
- Rukhsar Ali
- Ruturaj warake
- Ryan Woltz
- Re: Please ignore previous poor formatted: difficulty converting namd2 channel system to namd3 Atom velocity too fast, box too small errors. (Fri Jul 30 2021 - 16:57:27 CDT)
- samaneh ghanbari
- Sandeep Dash
- Sanjay Hari
- Santanu Santra
- pbc correction for nve unwrap trajectory aiming calculation of diffusion coefficient (Mon May 04 2020 - 23:54:19 CDT)
- Re: Re: FATAL ERROR in protein minimization by drude model : UNABLE TO FIND ANGLE PARAMETERS FOR CD2O1A OD2C1A LPDO1 (Thu Feb 06 2020 - 09:50:39 CST)
- Re: Re: FATAL ERROR in protein minimization by drude model : UNABLE TO FIND ANGLE PARAMETERS FOR CD2O1A OD2C1A LPDO1 (Thu Feb 06 2020 - 00:28:01 CST)
- Re: Re: FATAL ERROR in protein minimization by drude model : UNABLE TO FIND ANGLE PARAMETERS FOR CD2O1A OD2C1A LPDO1 (Wed Feb 05 2020 - 08:10:34 CST)
- Re: Re: FATAL ERROR in protein minimization by drude model : UNABLE TO FIND ANGLE PARAMETERS FOR CD2O1A OD2C1A LPDO1 (Mon Feb 03 2020 - 22:43:31 CST)
- Sara Omar
- Sebastian S
- Re: Files from "Hands-on" Workshop on Structural DNA Nanotechnology at Urbana (Sun May 31 2020 - 15:13:33 CDT)
- Seibold, Steve Allan
- Seke Keretsu
- Selemon Bekele
- Shadi Rahnama
- Shahar Keinan
- Shailesh Kumar Panday
- Sharp, Kim
- SHEYLA ESTHER CARMEN SIFUENTES
- Shiv Seshan
- SHIVAM TIWARI
- Shivansh Seth
- Shruthi M (116011752017) Res/Bio-Tech
- shyam sharma
- Siyoung Kim
- Smith, Harper E.
- Sodiq Waheed
- soodabeh ghaffari
- soumadwip ghosh
- Souvik Dey
- Souvik Sinha
- Stefano Guglielmo
- Suryanarayanan Chandrasekaran
- SYEDA SABIHA SULTANA LUBNA .
- Sébastien Hoyas
- Tanooj Shah
- Thibaut Very
- Tiglath Moradkhan
- varun dewaker
- Venkatareddy Dadireddy
- Vermaas, Josh
- Re: NAMD performance on a supercomputer with Intel Xeon Platinum 8160 and 100Gb Intel Omni-Path Full-Fat Tree (Tue Nov 30 2021 - 11:10:03 CST)
- Re: performance scaling of CUDA accelerated NAMD over multiple nodes (Fri Sep 17 2021 - 07:31:45 CDT)
- vermaasj
- Victor Kwan
- Re: Does CHARMM-GUI Drude-Prepper input generator work for MD simulation of carbon nanotubes? (Mon Jul 26 2021 - 18:31:00 CDT)
- Victor Zhao
- Vidhya Sankar
- Vlad Cojocaru
- Re: NAMD performance on a supercomputer with Intel Xeon Platinum 8160 and 100Gb Intel Omni-Path Full-Fat Tree (Tue Nov 30 2021 - 09:14:04 CST)
- NAMD performance on a supercomputer with Intel Xeon Platinum 8160 and 100Gb Intel Omni-Path Full-Fat Tree (Tue Nov 30 2021 - 04:30:35 CST)
- Re: performance scaling of CUDA accelerated NAMD over multiple nodes (Sat Sep 18 2021 - 07:00:44 CDT)
- Wall, Michael E
- Xu, Shenyuan
- Yasser Bruno Ruiz Blanco
- yjcoshc
- Re: Bug advisory and workaround: alchemical FEP with IDWS can give wrong comparison energies (Fri Nov 05 2021 - 16:20:59 CDT)
- Re: Bug advisory and workaround: alchemical FEP with IDWS can give wrong comparison energies (Fri Nov 05 2021 - 11:53:09 CDT)
- Re: [3.0alpha5] Low global CUDA exclusion count. System is stable without cudaSOAIntegrate or without rigidBonds. (Fri Jul 31 2020 - 14:43:11 CDT)
- Yogesh Sharma
- Youssef Elmougy
- Yu, Tao
- Yuvam Bhateja
- zahra nabavi
- zeynab hosseini
- Re: Problem with running replica-exchange umbrella sampling of polarizable system (Thu Sep 02 2021 - 04:40:05 CDT)
- Re: Problem with running replica-exchange umbrella sampling of polarizable system (Thu Sep 02 2021 - 04:38:30 CDT)
- Re: Problem with running replica-exchange umbrella sampling of polarizable system (Thu Sep 02 2021 - 02:12:43 CDT)
- Problem with running replica-exchange umbrella sampling of polarizable system (Wed Sep 01 2021 - 05:20:30 CDT)
- Re: Does CHARMM-GUI Drude-Prepper input generator work for MD simulation of carbon nanotubes? (Thu Jul 29 2021 - 10:36:23 CDT)
- Re: Does CHARMM-GUI Drude-Prepper input generator work for MD simulation of carbon nanotubes? (Tue Jul 27 2021 - 11:27:59 CDT)
- Does CHARMM-GUI Drude-Prepper input generator work for MD simulation of carbon nanotubes? (Sun Jul 25 2021 - 14:07:42 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Fri Oct 23 2020 - 04:21:33 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Thu Oct 22 2020 - 03:10:38 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Wed Oct 21 2020 - 13:03:28 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Wed Oct 21 2020 - 09:59:40 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Wed Oct 21 2020 - 09:47:29 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Tue Oct 20 2020 - 15:33:10 CDT)
- Re: well-tempered metadynamics deforms the water box and the system becomes unstable.. (Mon Oct 19 2020 - 12:36:07 CDT)
- well-tempered metadynamics deforms the water box and the system becomes unstable.. (Fri Oct 16 2020 - 03:44:27 CDT)
- Re: toppar_water_ions.str NAMD format for last version of C36 (on July 2020) (Sun Sep 13 2020 - 10:47:16 CDT)
- Re: toppar_water_ions.str NAMD format for last version of C36 (on July 2020) (Wed Sep 02 2020 - 07:03:11 CDT)
- toppar_water_ions.str NAMD format for last version of C36 (on July 2020) (Tue Sep 01 2020 - 13:29:11 CDT)
- Zhang Yan
- ÍõÒÁÇï
- å¼ é©æ´²
- Re: Re: The HIP version of NAMD gets wrong results when computing on more than one node (Fri Aug 28 2020 - 23:36:12 CDT)
- Re: Re: The HIP version of NAMD gets wrong results when computing on more than one node (Fri Jul 03 2020 - 23:03:54 CDT)
- Re: The HIP version of NAMD gets wrong results when computing on more than one node (Fri Jul 03 2020 - 06:36:12 CDT)
- The HIP version of NAMD gets wrong results when computing on more than one node (Fri Jul 03 2020 - 04:58:16 CDT)
- 辛志�
- Re:Re: QwikMD--ERROR) Unable to ascertain relative endianness of remote machine (Sat Oct 03 2020 - 07:19:56 CDT)
- Re:Re: QwikMD--ERROR) Unable to ascertain relative endianness of remote machine (Fri Oct 02 2020 - 20:47:05 CDT)
- QwikMD--ERROR) Unable to ascertain relative endianness of remote machine (Fri Oct 02 2020 - 03:18:39 CDT)
- Re:Re: ERROR: Atoms moving too fast; simulation has become unstable (Thu Sep 10 2020 - 04:35:27 CDT)
Last message date: Thu Dec 30 2021 - 09:20:14 CST
Archived on: Fri Dec 31 2021 - 23:17:12 CST
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