[gmx-users] pdb2gmx error

[ABEL Stephane 175950]

Indeed Justin I have tried to add  the entries for the capped groups in the Amber99SB-ILDN force field (like in the charmm*.ff) since they are not present in  aminoacids.n.tdb and aminoacids.c.tdb, so I think I have broken something.... 

Stéphane


On 4/5/16 6:47 AM, ABEL Stephane 175950 wrote:
> Hello,
>
> When i use pdb2gmx (v.504) and 12 AA long peptide with the Amber99SB-ILDN force field, I have the error :
> Fatal error:
> tpA = 53191, i= 0 in print_atoms
>
> I have no idea what does this message mean. Could you help me?
>

This shouldn't happen.  Have you or anyone else modified the code or force field
files?  That's the only instance in which this would be triggered.

-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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