Hello Amber Devs!
Please find below the energy output from nearly identical forcefields (the one
for sander misses all the special charmm/chamber flags) using the same
coordinates.
EPtot is 37075.6031 in both cases, but I believe this incorrect for PMEMD10,
because here an additional term (IMP > 0) should be added. One can see that
DIHED is different for the two outputs, so I guess the IMP energy term is
missing when summing all energy terms for EPtot.
AMBER10 (SANDER10 - hacked CHAMBER converted forcefield)
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 299.21 PRESS =
0.0
Etot = 61156.7558 EKtot = 24081.1527 EPtot =
37075.6031
BOND = 450.8583 ANGLE = 9008.8580 DIHED =
4102.0287
1-4 NB = 2276.6115 1-4 EEL = 113363.7474 VDWAALS =
-9065.8493
EELEC = -83060.6515 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.1592E-04
AMBER 10 (PMEMD10 - CHAMBER converted forcefield)
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 299.95 PRESS =
0.0
Etot = 61216.1362 EKtot = 24140.5331 EPtot =
37075.6031
BOND = 450.8583 ANGLE = 9008.8580 DIHED =
4069.9719
UB = 0.0000 IMP = 32.0568 CMAP =
0.0000
1-4 NB = 2276.6115 1-4 EEL = 113363.7474 VDWAALS =
-9065.8493
EELEC = -83060.6515 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.1592E-04
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Received on Thu Jan 21 2010 - 05:00:02 PST
