RE: AMBER: Not getting restrt file on running sanders

From: Asim Okur <aokur.ic.sunysb.edu>
Date: Thu, 9 Oct 2003 17:53:37 -0400

To be able to write a restrt file you have to use ntwr in the input
file.
 
ntwr = 10
 
will write to the restart file every 10 steps,
 
Asim Okur
 
 
 
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of Vikas Varshney
Sent: Thursday, October 09, 2003 5:40 PM
To: amber.scripps.edu
Subject: AMBER: Not getting restrt file on running sanders
 
Dear AMBER users,
I tried to run minimization of a system of around 500 residues (~5000
atoms) in
sander with option -r restart, but did not get the restart file. Here is
my input file.
Minimization
&cntrl
imin=1,maxcyc=100000,ntmin=2,
ntpr=10,iwrap=1,
&end
Group input for restrained atoms
2.0
RES 383 478
END
END

I will really appreciate if you are can help me with this.

Many regards and thanks,

VIkas Varshney
Dept. of polymer science
University of Akron.


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Received on Thu Oct 09 2003 - 23:53:01 PDT
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