AMBER Archive (2007)

Subject: AMBER: restraint in minimization

From: deepti nayar (deepti.icgeb_at_gmail.com)
Date: Thu Mar 22 2007 - 02:21:32 CST


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_at_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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