[gmx-users] on "Invalid order for directive defaults"
jalemkul at vt.edu
Wed May 11 16:55:48 CEST 2016
On 5/11/16 10:54 AM, Brett wrote:
> Dear All,
> In http://www.gromacs.org/Documentation/Errors?highlight=errors#Invalid_order_for_directive_xxx, it writes,
> "In particular, "Invalid order for directive defaults" is a result of defaults being set in the topology or force field files in the inappropriate location; the [defaults] section can only appear once and must be the first directive in the topology".
> In the topol.top file, can I have 2 different gromacs force fields (for example 1 amber force filed for protein and 1 gromos 54a7 for the ligand)? And if can, how can we process so that "[defaults] section can only appear once and must be the first directive in the topology", which also means, how can we process so that he "[defaults] section was deleted from the second force field?
You should never mix and match force fields, especially those that are
completely different like AMBER and GROMOS.
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
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