[gmx-users] why the output of g_saltbr is so large?
jalemkul at vt.edu
Fri Sep 21 11:59:23 CEST 2012
On 9/21/12 5:49 AM, francesco oteri wrote:
> You should modify g_saltbr code.
> Alternativley, you can create a fake .top file where charge are 0 except on
> carged groups (i.e. carboxylic atoms) that are supposed to interact.
> This new .top file can be used to have a new .tpr where only the
> interesting atoms
> are charged and are detected by g_saltbr as part of a putative interaction.
tpbconv -zeroq is probably the faster way to do this.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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