I got an error when I run REMD in the implicit solvent.
========================================
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
NGLU
begin time read from input coords =600050.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
** No weight changes given **
RESTRAINTS:
Requested file redirections:
DISANG = heh03.dat
Restraints will be read from file: heh03.dat
Here are comments from the DISANG input file:
#
# chirality for residue 1 atoms: CA CG HB2 HB3
Number of restraints read = 59
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 0
ERROR IN SETPAR() upon atom distribution
==============================================
I tried to generate restraints from the different traj and also run
REMD without them, but this error occurred again.
The one of input files is like.
-------------------------
Equilibration
&cntrl
irest=0, ntx=1,
nstlim=100000, dt=0.0005,
irest=0, ntt=3, gamma_ln=1.0,
temp0=283.8, ig=24537,
ntc=2, ntf=2, nscm=1000,
ntb=0, igb=5,
cut=999.0, rgbmax=999.0,
ntpr=500, ntwx=500, ntwr=100000,
nmropt=1,
/
&wt TYPE='END'
/
DISANG=heh03.dat
--------------------------------------------
Thank you.
Bongkeun Kim
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Received on Fri Feb 11 2011 - 09:30:02 PST
