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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Received on Sun Mar 02 2008 - 06:07:13 PST
