AMBER: rst overflow for implicit REMD

From: In Hee Park <>
Date: Tue, 26 Jun 2007 10:37:45 -0400 (EDT)

Dear Amber Users,

I was done successful GB-REMD run (1. increase Temp to the scaled target
Temp to obtain rst files for all replicas, 2. then real Temp exchange
among replicas) for my monomer system (120-residue) with Amber9 and then
extracted snapshots that I just needed for.

In the same manner, I wanted to apply the same GB-REMD procedure to my
dimer system (thus, 240-residue). However, I cannot go on to the real
Temp exchange step of REMD due to overflows of my rst files, in which
contain "*****" character instead of numerical values.

Although setting "iwrap=1" is recommended to keep the coordinate output
from overflowing the trajectory file format, this option can be used PME
run only. Now, it just shifting to explicit(or hybrid)-REMD the only
possible way to make my dimer REMD possible? Is there no way to resolve
the overflow problem under GB?

Thanks for your helps in advance...

In-Hee Park
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Jun 27 2007 - 06:07:34 PDT
Custom Search