[gmx-users] free energy calculations

[Justin Lemkul]

On 1/29/16 7:27 AM, Marta Wisniewska wrote:
> Dear Gromac's users,
>
> I'd like to perform a FEP calculations. I've done yours tutorial and now
> follow by it, i'd like to perform my calculations for small molecule in
> water. I got a problem:
> Fatal error:
> No such moleculetype SOL
>
> I don't know what it means in these cases, because both files are similar
> to each other (yours and mine).
>

The error means you haven't defined the water topology, or for whatever reason 
your water has a different [moleculetype] name.

Please note there are several GROMACS free energy tutorials online; if you're 
trying to compare with one of those, please state which one you're using.

-Justin

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

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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