AMBER Archive (2002)

Subject: sander (Amber5) vs sander_classic (Amber6)

From: Uwe Richter (uwe_at_fmp-berlin.de)
Date: Wed Jan 16 2002 - 05:33:32 CST

Dear Amber users,

I have found a problem performing a minimization (or any
other FF calculation) of a solvated system with sander_classic.
I have set up the system with xleap using the solvateBox
command (WATBOX216).
When I run the minimization with the sander module of Amber5
using the same .top and .crd Files and the same input file, the
calculation runs without a problem. Sander_classic, however,
always gives me the
     .... RESTARTED DUE TO LINMIN FAILURE ...
and the calculation stops.
The funny thing is that, when I change WAT to IP3 in the .top
File, sander_classic works. I haven't very carefully checked yet,
whether the results are identical to those from Amber5, but at
the first glance it almost seems so.
Any suggestions?

Uwe