Dear Sir/madam,
I am trying to repeat the md simulation for DNA with explicit water. I downloaded the prmtop, in files and do the min1, min2 and md1, md2 calculations according to the tutorial one. The jobs finished without error message. However, when I try to open the mdcrd files with vmd, I found all the atoms becomes scattered lines. Should I view the conformational changes in the mdcrd file with vmd? If yes, did I do anything wrong for the calculation?
At the end of the md2 out file, the following results were obtained.
check COM velocity, temp: 0.002531 0.01(Removed) NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 303.86 PRESS = 262.4 Etot = -27630.7594 EKtot = 5899.1449 EPtot = -33529.9044 BOND = 163.6482 ANGLE = 356.2195 DIHED = 461.3867 1-4 NB = 164.1768 1-4 EEL = -350.1289 VDWAALS = 4077.8193 EELEC = -38403.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2672.8728 VIRIAL = 2131.6828 VOLUME = 95519.1218 Density = 1.0416 Ewald error estimate: 0.1550E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 50000 S T E P S NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 300.06 PRESS = -82.5 Etot = -27586.0309 EKtot = 5825.2866 EPtot = -33411.3174 BOND = 154.8456 ANGLE = 341.0208 DIHE!
D = 457.3059 1-4 NB = 167.4940 1-4 EEL = -352.5464 VDWAALS = 3859.0566 EELEC = -38038.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2679.1492 VIRIAL = 2866.2955 VOLUME = 96791.2622 Density = 1.0292 Ewald error estimate: 0.1106E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 3.06 PRESS = 308.1 Etot = 252.3080 EKtot = 59.4670 EPtot = 231.2448 BOND = 10.2171 ANGLE = 14.4065 DIHED = 8.8177 1-4 NB = 4.7542 1-4 EEL = 13.2158 VDWAALS = 91.2265 EELEC = 288.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 39.7943 VIRIAL = 679.3842 VOLUME = 3532.2646 !
Density = 0.0337 Ewald error est
imate: 0.8365E-04 ------------------------------------------------------------------------------
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Received on Mon Dec 22 2008 - 01:08:56 PST
