[gmx-users] Charmm to gromacs

[Justin Lemkul]

On 8/8/14, 3:11 AM, Abu Naser wrote:
> Hi All,
>
> I took the following from Mark's script to convert non-bonded parameters of ZN manually:
>
> printf("% 5s %f   0.0     A %.4g %.4g\n", $atom, $element_mass, 2*$four_epsilon * $sigma**6, $four_epsilon * $sigma**12);
>
>
> I am getting:
>
> -0.0002245 -1.205e-08
>
> instead of:
>
> 0.194215920555  1.046
>
>
> Am I missing anything?
>
> I would appreciate your respond.
>

Probably something wrong with your input file.  There's no need to do these 
conversions; we provide the latest CHARMM36 FF for Gromacs at 
http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

-Justin

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

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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