Hello Amber users,
I'm rather new with Amber, so I have a simple question regarding the
pressure of the system during MD. I'm using Amber 7 and a periodic system
at 300 K. I'm running first equilibration at constant volume (ntb=1 and
ntp=0), and I change to constant pressure for the MD (ntb=2 and ntp=1). I
didn't give any value for "press0", assuming that it would be the default
value of 1 atm. However, in each step the output file reads press=0.0 both
in equilibration and the remaining simulation (see example below). Should I
be concerned about this? Is the system running at 1 atm or do I have to
specify the pressure in the input file?
NSTEP =1365000 TIME(PS) = 1365.000 TEMP(K) = 299.63 PRESS = 0.0
Etot = -63273.9308 EKtot = 26416.5302 EPtot = -89690.4610
BOND = 15843.0623 ANGLE = 3334.9801 DIHED = 2305.3420
1-4 NB = 1430.4541 1-4 EEL = 10987.8157 VDWAALS = 11638.1704
EELEC = -135230.2857 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2029E-04
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Thanks for your help
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Received on Sun Nov 16 2003 - 18:53:00 PST
