AMBER Archive (2004)

Subject: AMBER: Gibbs and solvent caps

From: Sébastien Osborne (sosborne_at_science.uottawa.ca)
Date: Sat May 01 2004 - 13:59:07 CDT

Hi... I have been trying to run a Gibbs simulation with a solvent cap.
I have received no error and everything worked perfectly during the
minimization and equilibration in Sander. However, in Gibbs, as soon
as the simulation starts, the system blows up (coordinates get out of
range and temperature rises quickly out of range). I know the solvent
cap is the problem since the same .top and .crd files with the cap
inactivated in the gibbs input works fine... can anyone help me with
that problem?

Thanks

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