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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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