[gmx-users] md simulation crashes with timestep higher than 0.1ps

Bamidele Adisa badisa at CLEMSON.EDU
Tue Mar 16 17:05:02 CET 2004

i'm running an md simulation of a phenylacetylene in water and observed 
that the simulation runs fine when i use a time step of 0.1ps
but when i go higher than that it crashes and complains about bad contacts 
or asks me to reduce the timestep.
what could be the reason for this and are there any suggestions for 
overcoming this problem?
could it be due to my using spc water with the opls/aa forcefield?

Bamidele Adisa
Dept of Chemical Engineering
Clemson University
Clemson, SC 29634-0909

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