AMBER Archive (2002)

Subject: restraints in parm in amber7

From: Sarah Tschampel (tschampe_at_sunchem.chem.uga.edu)
Date: Tue Aug 27 2002 - 16:57:33 CDT

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