Dear Amber Users ,
Do the below parameters used in self guided Langevin dynamics affect the
system , to give "vlimit exceeded" in my .out files and an unexpected
fluctuations in temperatures .
isgld=1,tsgavg=0.2,tempsg=1.0
For normal Langevin dynamics run everything went fine .To help in my
conformational search I tried to use sgld which gives me errors in " vlimit
exceeded " .
In the Amber manual 10.0 , it states on use of default value 0.2psec for
tsgavg .Are there any limits for the isgld value we consider here?
I am using the above for heating my system to 300K followed with
equilibration run .
Your suggestions are highly appreciated .
Thanks
John.
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Received on Sun Mar 21 2010 - 21:30:03 PDT
