[gmx-users] topolbuild (Fatal error. Source code file: readmol2.c, line: 162)

[Justin Lemkul]

On 11/17/14 10:24 AM, leila karami wrote:
> Dear gromacs users
>
> I installed topolbuild version 1.3. I used following command line:
>
> ./topolbuild -n khob -dir ../dat/gromacs/ -ff gmx53a6.dat -meas
>
> I encountered with following error:
>
> Fatal error.
> Source code file: readmol2.c, line: 162
> Atomic symbol O2 in atom type not found.
>
> How to resolve this problem?
>

O2 is not a valid atom type, but O.2 is.

http://www.tripos.com/mol2/atom_types.html

-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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