sharada wrote:

rlist               =  0.5
rcoulomb            =  1.4
rvdw                =  0.8

You are using cut-off electrostatics by default, so you are probably getting some bad artifacts (use PME instead). Also, the values of rlist, rcoulomb, and rvdw you are using do not correspond to those for which the Gromos96 force field was derived. These make no sense. Refer to the original literature for whichever parameter set you decided to use.

-Justin


--
========================================

Justin A. Lemkul
Graduate Research Assistant
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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