From: Victor Kwan (vkwan8_at_uwo.ca)
Date: Sun May 31 2020 - 09:22:27 CDT
Hello,
!NGRP and !MOLNT contain information about CHARMM groups and molecules -
this section is present even for non-drude FF simulations.
These sections are not used by NAMD, and they are left blank for CHARMM
compatibility reason.
!NUMLP is number of lone pairs, !NUMLPH is number of lone pair hosts. See
https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2013-2014/1203.html
for details
Victor
On Sun, May 31, 2020 at 5:14 AM Nicolás Marcelo Rozas Castro <
nicolas.rozas_at_ug.uchile.cl> wrote:
> Hello,
>
> I'm trying to perform simulations using the Drude polarizable force field--0000000000000c838805a6f26946--
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