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