[gmx-users] gromacs.org_gmx-users Digest, Vol 122, Issue 103

라지브간디 rajiv at kaist.ac.kr
Wed Jun 25 04:00:27 CEST 2014

Dear Dr. Vitaly V. Chaban,

The charges and non-bonded interactions of Carbon monoxide are set to give approximate agreement with the experimental dipole & quardrupole moments ( J.E. Straub, M. Karplus, Chemical Physics, 1991). 

According to this article, with the specific point charges and LJ parameters fit to give good agreement with the multipole moments of CO as well as lattice constant for the Myoglobin with CO structure ( Written for 

Charmm ff)

Hence, i would like to know how do i interpret this values in charmm27 ff in gromacs? Thank you for your concern.
Msg: 3 
Date: Tue, 24 Jun 2014 11:26:02 +0200 
From: "Dr. Vitaly Chaban" <vvchaban at gmail.com> 
To: gmx-users at gromacs.org 
Subject: Re: [gmx-users] Charges & non-bonded interaction values usage 
in different force fields 
<CAPXdD+Y4fndZeeL-D+WECT_TmFjkq0Co28DMHbsGcxgDRvCk+A at mail.gmail.com> 
Content-Type: text/plain; charset=UTF-8 

Can you perhaps kindly explain us how "charges and non-bonded 
interaction values" were "experimentally determined"? 

Dr. Vitaly V. Chaban 

On Tue, Jun 24, 2014 at 10:37 AM, Rj <rajiv at kaist.ac.kr> wrote: 
> Dear all, 
> Experimentally determined charges and non-bonded interaction values for ligand atoms ( Written in charmm) can be used directly in gromacs provided charmm27.ff ? or does it need any conversion to use it in gromacs based charmm27.ff? 

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