I am trying to minimize a coordinate file and it blowup in PMEMD. when examined, EGB = nan when using PMEMD and EGB = -1828.4570 in SANDER. What could be the reason?
see below fInput file and results.
Thanks for any advice!
Enghui
my input file :
minimization 01 - implicit solvent
&cntrl
imin = 1, maxcyc = 50,
ntx = 1, ntc = 1, ntf = 1,
ntb = 0, ntp = 0,
ntwx = 10, ntwe = 0, ntpr = 10,
igb = 1,
/
PMEMD results:
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP ENERGY RMS GMAX NAME NUMBER
1 NaN NaN 0.0000E+00 N 1
BOND = 9365.8064 ANGLE = 1203.6728 DIHED = 1133.0314
VDWAALS = 4012580.8751 EEL = -7333.4719 EGB = NaN
1-4 VDW = 13990.5203 1-4 EEL = 4996.2922 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10 NaN NaN 0.0000E+00 N 1
BOND = NaN ANGLE = 217137.6841 DIHED = 0.0000
VDWAALS = NaN EEL = NaN EGB = NaN
1-4 VDW = NaN 1-4 EEL = NaN RESTRAINT = 0.0000
SANDER results:
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP ENERGY RMS GMAX NAME NUMBER
1 4.0341E+06 7.5766E+05 2.4814E+07 HA 408
BOND = 9365.8064 ANGLE = 1203.6728 DIHED = 1133.0314
VDWAALS = 4012580.8751 EEL = -7333.4719 EGB = -1828.4570
1-4 VDW = 13990.5203 1-4 EEL = 4996.2922 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10 1.1663E+06 1.6753E+05 5.7409E+06 HA 408
BOND = 9367.3518 ANGLE = 1206.8970 DIHED = 1132.9416
VDWAALS = 1144923.8061 EEL = -7332.3319 EGB = -1828.4583
1-4 VDW = 13822.8741 1-4 EEL = 4996.1613 RESTRAINT = 0.0000
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Received on Tue Dec 04 2012 - 08:30:02 PST
