Dear Dr. Roe
I tried it again with your advice.
Command line I used
sander -O -i SASA1.in -p 2am9_mb_ini.prmtop -c md_cpeq4nowat.restrt -y
2am9_mdwild.trj -o SASA1.out
Here, md_cpeq4nowat.restrt is restrt file used for md production run after
pressure equlibration step. Still I got eh same message.
At line 225 of file _getcor.f
Fortran runtime error: Bad value during integer read
I really appreciate if can help me.
Waiting for your reply.
Shafinaz
-----Original Message-----
From: Shafinaz Chowdhury [mailto:Shafinaz.Chowdhury.bri.nrc.ca]
Sent: Tuesday, July 24, 2012 4:41 PM
To: 'amber.ambermd.org'
Subject: Re: [AMBER] How to Calculate SASA with Amber?
Dear Dr. Roe
I used following input file to calculate SASA of individual snapshots of a
trajectory named 2am9_mdwild.trj and its prmtop file name is
2amp_amb_ini.prmtop.
Input file SASA1.in
#SASA energy evaluation of the trajectory
&cntrl
imin=5,igb=5, gbsa=2,
ntx=1, maxcyc=0,
ntc=1, ntf=1,
ntb=0, ntp=0,
surften=1,
ntwe=0, ntpr=500, ntwx=1,
cut=1000,
&end
Comand line I used is
sander -O -i SASA1.in -p 2am9_mb_ini.prmtop -c 2am9_mdwild.trj -o SASA1.out
I got an error message
At line 225 of file _getcor.f
Fortran runtime error: Bad value during integer read
Could you please help me in this regard.
I really apprecaite your help.
Regards.
Shafinaz Chowdhury,PhD
Computational chemist
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Received on Wed Jul 25 2012 - 09:30:05 PDT
