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
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Received on Wed Jun 27 2007 - 06:07:34 PDT
