[gmx-users] Atomtype SDMSO not found - GROMACS

[Justin Lemkul]

On 11/15/16 5:22 AM, Manasa Surakala wrote:
> I am new to GROMACS, running protein-ligand simulation.
>
> The error is as follows:
>
> *Fatal error:*
> *Atomtype SDMSO not found. *
>
> after the command: gmx grompp -f em.mdp -c solv_13948302.gro -p topol.top
> -o ions_13948302.tpr
>
> Can you please help me to overcome this error?
>

GROMOS force fields have SDmso as the atom type.  Types are case-sensitive.

-Justin

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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

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