Hi all,
I perform the production stage of the pure POPC bilayer simulation and I
have a problem with a barostat.
I wanted to use MC barostat during the production stage instead of
Berendsen which was used during the equilibration stages (I read that for
production the Berendsen barostat is not entirely correct since this
barostat does not produce the correct canonical distribution), but in my
production output files the pressure value is constantly 0. Below you can
find an example:
NSTEP = 205000 TIME(PS) = 2635.000 TEMP(K) = 303.09 *PRESS =
0.0*
Etot = -28964.2861 EKtot = 21371.4375 EPtot =
-50335.7236
BOND = 1899.8493 ANGLE = 7324.5728 DIHED =
7011.6402
UB = 2984.2972 IMP = 76.6117 CMAP =
0.0000
1-4 NB = 1026.6084 1-4 EEL = -14468.8318 VDWAALS =
-1572.3554
EELEC = -54618.1160 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME =
307389.3952
SURFTEN =
0.0000
Density =
1.0143
Do you have any solution for this?
I attach my input file for the production stage.
Thank you in advance
Maria
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Received on Wed Jul 17 2019 - 06:30:07 PDT
