Dear Amber users,
I am trying to equilibrate a box of POL3 waters using
the following input:
md, npt, warm to 300K in 50 ps with taup=0.2, ipol=1,
&cntrl
timlim = 99999999., IREST = 0, IMIN = 0, NTX = 1,
IDIEL = 1, NRUN = 1, NSTLIM = 50000, IPOL = 1,
TEMPI = 0.0, TEMP0 = 300.0,
NTT = 1, NPSCAL = 1, NTB = 2, NTP = 1, TAUP = 0.2,
NSNB = 25, CUT = 8.000, SCEE = 1.2,
NTPR = 10,
NTC = 2, NTF = 2,
NTWX = 50, NTWE = 100,
&end
The calculation stops with the following error message:
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 3 325 488 487
A V E R A G E S O V E R 146 S T E P S
NSTEP = 146 TIME(PS) = 0.146 TEMP(K) = 287.48 PRESS = -4342.91
Etot = -198.3329 EKtot = 485.8701 EPtot = -684.2030
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -158.4481
EELEC = -473.1097 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 38.2463 VIRIAL = 1167.8046 VOLUME = 12292.5717
EPOLZ = -52.6452 E3BODY = 0.0000
DIPOLE MOMENTS/RESIDUE:
PERMEN = 2.236 INDUCED = 0.115 VECTOR SUM = 2.325
The POL3 box has been created with leap. I have tried to run a minimization with ipol=1
and the energy reaches unreasonable values (E+85 ??).
Any ideas ?
thanks,
Alessandra
Received on Thu Nov 02 2000 - 09:35:49 PST
