VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Tue May 26 2020 - 13:29:05 CDT

Honestly, the reason is that it would be a full-time job in-and-of-itself keeping track of all the external dependencies for something as complicated as VMD.

For your purpose, it would be fine to just use QwikMD as-is. CHARMM36m has the exact same topology as CHARMM36, so you will only need to modify your NAMD configuration files before running to point to the new parameter file.

Best,
JC
________________________________
From: owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of René Hafner TUK <hamburge_at_physik.uni-kl.de>
Sent: Tuesday, May 26, 2020 7:48 AM
To: vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: vmd-l: VMD charmm paramters files: par_all36m_prot.prm

Hi all,

is there a specific reason why the modified version of `par_all36_prot.prm`

from 2016 naming `par_all36m_prot.prm` is not present in any vmd plugin dir?

(https://www.charmm.org/charmm/resources/charmm-force-fields/#charmm8MNYcfDrh8UhlGJ2ANxoi8s0&m=8rDO2coyLR1RIcjAZdUfZq13y3mhfkM8Aec93Ld9mJw&s=s05rz_AHYw7UtSVSxE3TsX8mqvdD8XXBA9r0lmb6yV0&e=>)

I would like to setup a new protein system with QwikMD using this one and ask before wasting time adapting any tcl code.

Kind regards

René