hi amber users
I am using restraint command in sander during minimization of a
dipeptide (phenylalanine- dehydrophenylalanine). I a using the
following command which is giving thew following error
[root.Bic11 exe]# sander -O -i min.in -o delphe_rest.min.out -c
delphe_rest.x -p prmtop -r delphe_rest.min.x
At line 1022 of file _mdread.f (Unit 5 "min.in")
Traceback: not available, compile with -ftrace=frame or -ftrace=full
Fortran runtime error: In line 1 of namelist cntrl:
Bad name
restraintmask=':7-20', '
^
I have to restrain the movement of atoms 7-20 and 26-38
i am giving the following input file
min.in
energy minimization for delphe starting structure
&cntrl
imin=1, maxcyc=10, ncyc=5, ntpr=1,
ntb=0,cut=15.0, ntr=1, restraint_wt=1.0,
restraintmask=':7-20', ':26-38',
&end
&ewald
eedmeth=5,
&end
i cant understand where i am going wrong
please guide me
thanks
deepti
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Received on Sun Mar 25 2007 - 06:07:23 PDT
