[gmx-users] pdb (CTAB) into .GRO

Justin Lemkul 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.
Assistant Professor
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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