AMBER Archive (2008)

Subject: AMBER: varying restraint_wt with nmropt=1

From: Andrew Borgert (borg0109_at_umn.edu)
Date: Wed Feb 27 2008 - 14:18:28 CST

amber users,
    I am attempting to slowly decrease the Cartesian restraints weight
('restraint_wt') over time using nmropt=1

here is the relevent part of my script:
   &cnrl
...
...
...
  nmropt=1,
  restraintmask=':1-15'
 /
&wt type='RESTRAINT_WT',istep1=0,istep2=500000,value1=5.0,value2=0.0,/
&wt type='END'/

I am getting the following error in my output file:

...
...
...
--------------------------------------------------------------------------------
   3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                

 begin time read from input coords = 0.000 ps

           Begin reading energy term weight changes/NMR restraints
 WEIGHT CHANGES:
 Error: Invalid TYPE flag in line:
 RESTRAIN 0 500000 5.000000 0.000000 0 0

Am I doing something wrong, or is RESTRAINT_WT being truncated by the
code to RESTRAIN, which doesn't exist?

Thanks,
    Andrew Borgert
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