[gmx-users] how to deduce charges for gromos forcefield?
dmobley at gmail.com
Mon Nov 26 15:34:03 CET 2007
Probably the easiest way for you to get an answer to this is to look
up the references which discuss the parameterization of the GROMOS
force field. Consistency is the name of the game. See here:
On Nov 25, 2007 1:21 AM, Q733 <sansanqin00 at mails.tsinghua.edu.cn> wrote:
> Dear gmx-users, I want to develop an itp file for an organic molecule which
> has 87 atoms. I deduced the charge using the common Resp procedure with
> RED-III tool.However , I am not quite sure if the Resp charge or Esp charge
> can be used in Gromos forcefield, if not, how does Gromos forcefied deduce
> its charge distribution?
> Any suggestion will be appreciated, thanks in advance.
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