[gmx-users] Can I use different force field functions for a molecule

Mark Abraham Mark.Abraham at anu.edu.au
Fri Dec 8 03:33:38 CET 2006


intelandamd wrote:
> Dear
>  I want to know whether I can use different functions in a molecule 
> without making extra code.For example in a methanol molecule,I want to 
> use Harmonic potential for C-H bond and use Morse pontential for C-OH 
> bond. Besides,in user specified potential functions,I want to know 
> whether I can use different potential functions without extra code.Thank 
> you.

Yes. Read chapter 5 of the manual.

Mark



More information about the gromacs.org_gmx-users mailing list