[gmx-users] pdb2gmx with GROMOS

[Justin Lemkul]

On 1/20/16 3:48 AM, Dries Van Rompaey wrote:
> Hi Justin and Marco,
>
> Thanks for your reply. I get this behaviour when I specify the default NH3+
> and COO- termini through -ter, as well as when I don't use the -ter flag.
> Selecting the COOH terminus type removed the warning for the C-terminus,
> but selecting the NH2 terminus type did't remove the warning for the
> N-terminus. That's not a very physiological state, however.
>
> Can anyone replicate this error?
>

I can't trigger the same with 5.1 or with current git master.  Try from a fresh 
install and make sure no one has messed with your force field files.

-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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