VMD-L Mailing List

From: Hideyuki Miyatake (miyatake_at_riken.jp)
Date: Wed Sep 25 2024 - 21:14:12 CDT

Hi, Josh,

Thank you for the message.

Yes, par_all36_cgenff.prm is involved in the calculation.

I use QwikMD, which requires stream-style parameter files of the ligands.

I tried to generate the stream files by CGenFF (https://urldefense.com/v3/__https://cgenff.com/__;!!DZ3fjg!9jTLl1OV3CsIUnDhxxSCLd_FmPJEyWbr_DTznLeQAvmsbUh4XijGOzVrM62aYYyRagjoRm-40Yo-2mmGOQ2U$ ),
it only generated the files without dihedral angles around the nitrile groups.

Do you have any suggestions about this?

             Hideyuki Miyatake

2024/09/25 23:09、Josh Vermaas <vermaasj_at_msu.edu>のメール:

ault par_all36_cgenff.prm t