[gmx-users] Re: Lennard-Jones Interactions in Gromacs

[Justin A. Lemkul]

Please make sure to send replies to the list (gmx-users at gromacs.org) rather than 
my personal inbox.

Lara Bunte wrote:
> Hi
> 
> Thank you for helping me. 
> 
> 
> I still don't get it. Out of the support of charmm force field I have a document with following parameters:
> 
> ATOM NAME            ATOM TYPE              epsilon ( kcal ,mole^-1)               sigma (Angstrom)               Notes
> O1                             O                                 -0.120000                                     1.7000000                          Oleamide
> 
> 
> 
> and so on, a hole list of such information. 
> 
> 
> How and where do I give this information to gromacs? Could you give me just one line example syntax?
> 

Look in ffnonbonded.itp, in the [atomtypes] directive.  The format and contents 
of this directive are explained in the manual.

-Justin

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================