Subject: SHAKE troubles

From: "Antonio J. Díaz Quintana" <[email-masked]>
Date: Thu, 11 Apr 2002 11:58:00 +0200

Dear Sirs,
I´m trying to perform Mol. Dynamics calculations
with periodic boundary and constant NTP (T=345K
and 295K)
conditions in AMBER.
After c.a. 100 ps, I have problems with coordinate
reseting by the SHAKE algorithm. I tried to solve
this by reducing integration steps and changing
bath and gear coupling constants.
I should be very grateful if any of you could help me.
Thanks in advance
Antonio Díaz