Hi list.
I am getting this problem while simulating a protein crystal.
Minimization looks fine, but once I start MD simulation proteins are
getting wrapped out from the cell on some huge distances. I am running it
using pmemd.cuda.
Any hints where to look for solution will be helpful...
Thanks.
Petro.
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 199.47 PRESS =
0.0
Etot = -25764.3069 EKtot = 10965.6607 EPtot =
-36729.9676
BOND = 1130.2278 ANGLE = 1850.5557 DIHED =
10024.1760
1-4 NB = 3278.5132 1-4 EEL = 41285.7243 VDWAALS =
-9056.7026
EELEC = -85242.4620 EHBOND = 0.0000 RESTRAINT =
0.0000
------------------------------------------------------------------------------
wrapping first mol.:*************** 15762562.76400 14220054.31873
NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) =********* PRESS =
0.0
Etot = ************** EKtot = ************** EPtot =
**************
BOND = ************** ANGLE = 2241087.6795 DIHED =
36906.5758
1-4 NB = 0.0000 1-4 EEL = 0.0065 VDWAALS =
**************
EELEC = -2611.7313 EHBOND = 0.0000 RESTRAINT =
-0.0000
EAMBER (non-restraint) = **************
------------------------------------------------------------------------------
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Received on Mon Jan 06 2020 - 03:00:02 PST
