AMBER: restraint in minimization

From: deepti nayar <>
Date: Thu, 22 Mar 2007 13:51:32 +0530

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 -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 "")
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

energy minimization for delphe starting structure

        imin=1, maxcyc=10, ncyc=5, ntpr=1,
        ntb=0,cut=15.0, ntr=1, restraint_wt=1.0,
        restraintmask=':7-20', ':26-38',

i cant understand where i am going wrong

please guide me

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Received on Sun Mar 25 2007 - 06:07:23 PDT
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