VMD-L Mailing List

From: Alexei Rossokhin (alrossokhin_at_REMOVE_yahoo.com)
Date: Tue Oct 26 2021 - 06:19:49 CDT

Dear VMD community,
I am new to NAMD and VMD.
I use  VMD for WIN32, version 1.9.3 (November 30, 2016) and generated my psf and conf files using VMD QwikMD. Can anyone advise me on how to do partitioning of energy? When I use the plugin NAMDEnergy and par_all27_prot_lipid.inp as a parameter file I am having problems with atom types, with the following error:
FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB1
Below is a line from my  psf file

6 AP1  19   LYS  HA   HB1    0.100000        1.0080           0
 Is this the correct HB1 type? Maybe the type should be HA?
Thank you in advance,Alexey