I'm trying to start a dynnamic calculation from a minimization restart
file using PME but the dynamic doesn't start and the .info file appears
like that:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 49.83 PRESS =
0.00
Etot = nan EKtot = 3717.9879 EPtot = nan
BOND = 7283.3858 ANGLE = 2961.6355 DIHED =
1531.1235
1-4 NB = 1093.7476 1-4 EEL = 12371.7763 VDWAALS =
26778.8005
EELEC = nan EHBOND = 0.0000 CONSTRAINT =
0.0000
T_SOLUTE = 49.1895 T_SOLVENT = 49.9763
Ewald error estimate: nan
My input is:
#Sander input for Dymamic
#
&cntrl
imin=0,nmrmax=0,
ntx=1,irest=0,
ntpr=100,ntwx=100,ntwv=0,ntwe=100,ntwxm=0,
ntf=1,ntb=1,ntp=0,idiel=1,dielc=1.0,cut=10.0,
nsnb=25,scnb=2.0,scee=1.2,
nrun=40,nstlim=500,dt=0.001,ntcm=1,
temp0=298.0,tempi=50.0,
ig=71277,ntt=5,tautp=0.2,tauts=0.2,
iewald=1,
&end
80 80 72 90.0 90.0 90.0
80 80 72 3 0 0 0
0.00001
END
END
And the sad end of the sandout is:
bombs away
bombs away
bombs away
bombs away
bombs away
bombs away
bombs away
bombs away
bombs away
BIG PROBLEM in grid_ucell!!!
Can you please help me?
TIA
G.Bottegoni
Dep. Ph. Sciences - University of Bologna - Italy
Received on Thu Nov 30 2000 - 06:01:11 PST
