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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 24 2012 - 14:00:03 PDT
