Dear Amber users,
Upon carrying out accelerated MD on a peptide solvated in water and
chloroform solvents in *Amber14 pmemd.CUDA.MPI*, I realized that when boost
to the potential is applied to the Chloroform system, the various values in
the output result in asterisks....
For e.g. NSTEP = 1000 TIME(PS) = 2506002.013 TEMP(K) =*********
PRESS = 0.0
Etot = ************** EKtot = ************** EPtot =
**************
BOND = ************** ANGLE = 615943.5105 DIHED =
863.1719
1-4 NB = 0.0000 1-4 EEL = 0.0006 VDWAALS =
**************
EELEC = -5665.5469 EHBOND = 0.0000 RESTRAINT =
0.0000
EAMD_BOOST = 0.0000
Based on previous answers, the problem can be traced to high wrapping
values which was,
*wrapping first mol.: 136974.67863 1318602.52880 -1118357.40723*
I used *iwrap =1* option in both cases.
My chloroform input file,
vt-continue
&cntrl
imin=0,irest=1,ntx=5,
nstlim=250000000,dt=0.002,
ntc=2,ntf=2,ig=-1,
cut=10.0, ntb=1,
ntp=0,
ntpr=1000,
ntwx=1000,
ntt=3,
gamma_ln=2.0,
temp0=300.0,ioutfm=1,iwrap=1,
iamd=1,
ethreshp=-6700,
alphap=746
/
This error was *not observed* if only torsional boost was applied to the
chloroform system. The whole thing works fine in water solvent.
How can I solve this error? Any advice will be appreciated.
--
Best wishes
Chetna
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Received on Thu Nov 15 2018 - 06:00:03 PST
