[gmx-users] Something wrong with the force field parameter

SUN, Jian sunjian.nku at gmail.com
Tue Jun 20 10:30:13 CEST 2006

Dear all,

I am now running the MD simulation for a small molecular not covered
by the rtp file. The force field I used is oplsaa.

I genereated the gro and top file using PRODRG program (from its
website). and added them to the ffoplsaa.rtp ffoplsaa.hdb. Finally I
got the gro and top file for my small molecular. But when I run the
energy minimization for this molecular, the atoms detached and run out
of the bond range. There must be something wrong with the force field

Would you kindly show me, how to generate the force field parameter
for the oplsaa?


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