Sarah,
don't get confused about constraints vs restraints.
CONstraints fix the value and do not allow it
to vary. That is what is no longer supported.
REstraints apply a penalty function, and are
still allowed with nmropt=1.
CS
----- Original Message -----
From: "Sarah Tschampel" <tschampe_at_sunchem.chem.uga.edu>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Tuesday, August 27, 2002 5:57 PM
Subject: restraints in parm in amber7
>
> Hi,
>
> We have been and would like to keep using the restraint option in parm to
> develop torsion parameters, rather than using constraints in sander. As i
> just learned, this is no longer supported in amber7. In order to be
> consistent and have the results be reproducable it would be nice to have
> this option. If there is another alternative please let me know or if it
> is at all possible to allow this option in amber7.
>
>
> thanks! -sarah
>
>
> the error:
>
> Sander no longer allows constraints in prmtop
> ...must have nbona=mbona, ntheta=mtheta, nphi=mphi --
>
> was the error i recieved upon attempting this sander min with one torsion
> angle restrained and the following input file:
>
> Minimization
> &cntrl
> imin=1, dielc=1,
> ntpr=5, maxcyc=20000,
> scee=1.0, scnb=1.0, cut=20.0,
> nsnb=9999, ntb=0,
> drms=0.001
> &end
>
>
>
Received on Tue Aug 27 2002 - 18:38:59 PDT
