Hi,
I am doing a long simulation of my protein-ligand complex. In the out file,
the time step was written as:
TIME(PS) = 335980.000 (note XXX.000 format)..
NSTEP =139790000 *TIME(PS) = 335980.000* TEMP(K) = 298.18 PRESS
= 15.6
Etot = -115980.9003 EKtot = 27977.8633 EPtot =
-143958.7636
BOND = 1085.4143 ANGLE = 2911.4185 DIHED =
4565.4169
1-4 NB = 1346.0456 1-4 EEL = 14330.8565 VDWAALS =
16001.0010
EELEC = -184198.9163 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 12017.9146 VIRIAL = 11864.6655 VOLUME =
455008.3585
Density =
1.0337
------------------------------------------------------------------------------
wrapping first mol.: -27.96280 -39.54537 68.49461
NSTEP =139795000 *TIME(PS) = 335990.000* TEMP(K) = 299.93 PRESS =
-246.6
Etot = -116468.7242 EKtot = 28142.6172 EPtot =
-144611.3414
BOND = 1094.3586 ANGLE = 2907.2089 DIHED =
4540.0461
1-4 NB = 1310.6156 1-4 EEL = 14286.1251 VDWAALS =
16100.2964
EELEC = -184849.9921 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 12061.4866 VIRIAL = 14481.3696 VOLUME =
454452.8877
Density =
1.0350
------------------------------------------------------------------------------
wrapping first mol.: -27.97826 -39.56723 68.53246
wrapping first mol.: -27.97826 -39.56723 68.53246
NSTEP =139800000 *TIME(PS) = 335999.999 * TEMP(K) = 297.37 PRESS
= 2.1
Etot = -116224.6694 EKtot = 27902.1836 EPtot =
-144126.8530
BOND = 1077.4677 ANGLE = 2884.7374 DIHED =
4519.3357
1-4 NB = 1305.2631 1-4 EEL = 14371.2153 VDWAALS =
15909.1364
EELEC = -184194.0086 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 11897.3296 VIRIAL = 11876.4293 VOLUME =
455201.7252
Density =
1.0333
------------------------------------------------------------------------------
wrapping first mol.: -27.98357 -39.57475 68.54548
As you can see the output was saved at every 10ps. And after 335990.000
ps, the expected next line should be:
TIME(PS) = 330000.000 PS. But, it was written as TIME(PS) = 335999.999..
This point onward, the output is always in ***.999 format, which is new to
me. I checked the trajectories and the system looks fine.
Is it the normal behaviour or there is something wrong ?
Thanks,
Hirdesh
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Received on Tue Oct 04 2016 - 06:00:04 PDT
