[AMBER] Regd:vlimit

From: John S <s.john634.gmail.com>
Date: Mon, 22 Mar 2010 00:03:18 -0400

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 .


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 .

AMBER mailing list
Received on Sun Mar 21 2010 - 21:30:03 PDT
Custom Search