On 3/1/13 7:47 AM, zhhxu wrote:
Dear Justin:
Thank you for reply. g_x2top worked correct as you suggested when I added
"-nopbc" option.
I have other questions about graphite simulation. The top/rtp file(opls-aa)
generated by g_x2top missed improper dihedral term ,
to keep a carbon in plane, whether it is better to add the missing terms in
topology file or need other corrections ?
If you need to keep groups planar, then you need impropers.
-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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