Hi,
When I do the simulation I faced a problem in out file about the TIME(ps)The value of time was not integar but 335999.999.Is this a problem could influence the result ?
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NSTEP = 17545000 TIME(PS) = 335990.000 TEMP(K) = 300.51 PRESS = 84.1 Etot = -145991.7917 EKtot = 37325.7539 EPtot = -183317.5456 BOND = 1581.9481 ANGLE = 4421.8727 DIHED = 4765.3512 1-4 NB = 1956.1095 1-4 EEL = 20583.4664 VDWAALS = 20229.3630 EELEC = -236855.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 15744.5123 VIRIAL = 14652.3950 VOLUME = 601679.7972 Density = 1.0269 ------------------------------------------------------------------------------
NSTEP = 17550000 TIME(PS) = 335999.999 TEMP(K) = 300.41 PRESS = -127.2 Etot = -146072.2536 EKtot = 37313.4258 EPtot = -183385.6794 BOND = 1606.0917 ANGLE = 4280.1761 DIHED = 4764.7029 1-4 NB = 1932.3171 1-4 EEL = 20679.7600 VDWAALS = 19836.1983 EELEC = -236484.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 15740.2208 VIRIAL = 17393.7989 VOLUME = 601889.0603 Density = 1.0265 ------------------------------------------------------------------------------
Thanks you.
Yunjian
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Received on Mon Jul 08 2013 - 13:30:02 PDT
