[gmx-users] how to build topology
Victor Rosas Garcia
rosas.victor at gmail.com
Wed Oct 15 23:11:24 CEST 2014
but... the lipids I am interested in are not included in the files
provided by the authors. I want to make a new lipid that is compatible
with said forcefield.
2014-10-15 15:46 GMT-05:00 Justin Lemkul <jalemkul at vt.edu>:
> On 10/15/14 4:40 PM, Victor Rosas Garcia wrote:
>> darn it! I was hoping the answer would be different. :(
>> Perhaps I can take the topology from acpype and tweak the atomtypes by
>> hand. Are there any caveats or potential traps in doing this?
> The authors provide the entire Gromacs-compatible force field for download
> in the supporting information. You shouldn't have to do anything.
> 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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