When inspecting the duplicate outputs of my TI simulations, the only field
that does not match exactly (differs in hundredths place) is TEMP. Should I
be worried?
Here is the last step of 2 500ps constant pressure and temperature
(Andersen) runs:
Setting new random velocities at step 500000
check COM velocity, temp: 0.012618 0.24(Removed)
NSTEP = 500000 TIME(PS) = 500.000 *TEMP(K) = 307.13* PRESS =
208.8
Etot = -12051.3906 EKtot = 2875.8469 EPtot =
-14927.2375
BOND = 0.0009 ANGLE = 0.0371 DIHED =
0.6896
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
2233.4439
EELEC = -16944.7070 EHBOND = 0.0000 RESTRAINT =
0.0000
AM1ESCF= -216.7020
DV/DL = -83.9330
EKCMT = 1427.5339 VIRIAL = 1209.3391 VOLUME =
48398.3971
Density =
0.9689
Ewald error estimate: 0.9092E-02
------------------------------------------------------------------------------
Setting new random velocities at step 500000
check COM velocity, temp: 0.012618 0.24(Removed)
NSTEP = 500000 TIME(PS) = 500.000 *TEMP(K) = 307.16* PRESS =
208.8
Etot = -12051.3906 EKtot = 2875.8469 EPtot =
-14927.2375
BOND = 0.0009 ANGLE = 0.0371 DIHED =
0.6896
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
2233.4439
EELEC = -16944.7070 EHBOND = 0.0000 RESTRAINT =
0.0000
AM1ESCF= -216.7020
DV/DL = -83.9330
EKCMT = 1427.5339 VIRIAL = 1209.3391 VOLUME =
48398.3971
Density =
0.9689
Ewald error estimate: 0.9092E-02
------------------------------------------------------------------------------
Thanks,
Brian
P.S. Perhaps unrelated, but something that impacts the velocities: I recall
(perhaps incorrectly) being told that I should be careful about random
number seeds being identical in the 2 processes, so I set them manually in
the input files using a large random number (i.e. I did NOT use ig = -1).
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Wright-Rieman Hall 101
Graduate Program in Chemical Physics : 610 Taylor Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Tue Sep 20 2011 - 06:30:02 PDT
