[gmx-users] Drude format file
jalemkul at vt.edu
Thu Oct 26 13:08:44 CEST 2017
On 10/26/17 3:20 AM, limingru wrote:
> Hi gmx users or developers, I am trying to do some Drude polarizable simulations using GMX. How to convert coordinate file (e.g pdb) into Drude format file? Thanks in advance.
There is no special "Drude format" for coordinate files. If you're
referring to building on Drudes and lone pairs, pdb2gmx does all of that
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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