[gmx-users] pdb (CTAB) into .GRO
jalemkul at vt.edu
Sun Nov 5 18:13:25 CET 2017
On 11/3/17 10:38 AM, Smith, Micholas D. wrote:
> One thing to try is to build the CTAB molecule with gmx x2top. You'll need to be careful about what it produces, but it can be helpful.
The only word of caution here is that you have to still tell x2top what
everything's charges and connectivities are, meaning you have to
pre-parametrize those interactions. x2top isn't smart enough to actually
do the hardest work for you, it just spits out a topology with a quality
equal to what you tell it :)
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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