[gmx-users] polarizable simulation
jalemkul at vt.edu
Fri Oct 27 16:32:55 CEST 2017
On 10/26/17 11:31 PM, limingru wrote:
> Hello Justin, Thanks for your answer. So can ethanol molecule be supported by 2013-Drude force field in GMX, if any, how to get its itp file? Thanks a lot.
Contact me off-list. Our model compounds are not part of the public
release of the force field yet.
Then just generate the topology with pdb2gmx.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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