sander (Amber5) vs sander_classic (Amber6)

From: Uwe Richter <>
Date: Wed 16 Jan 2002 12:33:32 +0100 (CET)

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
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?

Received on Wed Jan 16 2002 - 03:33:32 PST
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