Dear Amber users,
I'm trying to pull a certain structure using restraintmask from an initial structure
defined by the input file "inpcrd" to a final structure defined by reference file
"refc".
I'm using the following input file
************************************************************
&cntrl
imin = 0, ntb = 0,
igb = 0, ntpr = 100, ntwx = 100,
ntt = 3, gamma_ln = 1.0,
tempi = 300.0, temp0 = 300.0
nstlim = 100000, dt = 0.001,
cut = 12.0
ntr=1,
ntrx=1,
restraint_wt=100.0,
restraintmask='.2276-2299',
/
************************************************************
with the following command
$AMBERHOME/exe/sander -O -i pull.in -o pull.out -c inpcrd -p prmtop -r
rst -ref refc
The inpcrd file is different from the refc file. The last 24 atoms are
shifted from their initial positions.
The code runs fine. However, it doesn't move the structure to the
coordinates defined by the refc file. I'm not sure why is the refc file
is not recognized?
-Dirar
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Received on Wed Dec 17 2008 - 01:22:58 PST
