Hi,
Could you please provide your starting coordinate, topology, reference
coordinate, and input files so I can attempt to reproduce this error?
As far as I can tell the code is sound. You can send it directly to my
email address.
Also, there are certain aspects of your system that may be cause for concern:
On Wed, Dec 22, 2010 at 2:21 PM, Bongkeun Kim <bkim.chem.ucsb.edu> wrote:
> HYBRID REMD: New natom= 4820
> HYBRID REMD: New ref natom= 4820
> HYBRID REMD: Calling force.
>
> NSTEP = 0 TIME(PS) = 124.600 TEMP(K) = 0.00 PRESS = 0.0
> Etot = 0.0000 EKtot = 0.0000 EPtot = 18358499.0386
> BOND = 21452.3217 ANGLE = 545232.3866 DIHED = 337.2216
> 1-4 NB = 52797.7673 1-4 EEL = 1810.9335 VDWAALS = -5472.0897
> EELEC = -6564.7773 EGB = -3058.1446 RESTRAINT = 17751963.4196
> EAMBER (non-restraint) = 606535.6191
> TEMP0 = 285.1000 REPNUM = 1 EXCHANGE# = 0
Although your restraint energy is large, your energy without the
restraints is quite large as well. The angle term in particular seems
to contribute ~80% to the overall energy, which is not usual,
especially in a system with only 4820 atoms.
One thing you may want to try is to specify restraints using the
restraintmask namelist variable instead of using GROUP input. Based on
the input you initially provided you would want to add something like
restraintmask=':1-1346' and restraint_wt=1.0 to your input. It may not
matter but it's certainly worth a try.
-Dan
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Received on Wed Dec 22 2010 - 13:00:02 PST
