Dear Amber developers and users,
I am trying to recalculate system energy
from MD trajectory In Amber12.
I have already succeeded to get total
system energy
but cannot still get decomposed
energies.
Although I can get decomposed energies
with igb>0 & ntb=0
using the same trajectory/prmtop/inpcrd
files,
It does not work when I set ntb > 0.
In Amber12,
Does not IDECOMP > 0 work with NTB> and
IMIN=5?
If not so, would you give me some advice
possibly
Causing wrong output.
Yours sincerely,
Ikuo Kurisaki
## PS-1
MD-input file is as it follows:
#decompose energy on a pair-wised on the
trajectory
&cntrl
imin = 5, igb = 0,
ntx = 1,
ntc = 1, ntf = 3,
ntb = 1, ntp = 0,
ntwe = 0, ntpr = 500, ntwx=1,
cut = 9.0, idecomp = 1,
/
Residues considered as REC
RRES 1 40
END
Residues considered as LIG
LRES 41 102
END
Residues to print
RES 1 102
END
END
## PS-2
Strange output in MDOUT file for inter
residue energies:
PRINT DECOMP - TOTAL
ENERGIES
resid |internal |vdw |eel
|pol |sas
========================================
====================
TDC 1 18.428 0.000 0.000
0.000 0.000
TDC 2 11.406 0.000 0.000
0.000 0.000
TDC 3 20.877 0.000 0.000
0.000 0.000
TDC 4 23.270 0.000 0.000
0.000 0.000
TDC 5 11.743 0.000 0.000
0.000 0.000
TDC 6 14.775 0.000 0.000
0.000 0.000
TDC 7 18.943 0.000 0.000
0.000 0.000
:
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 19 2012 - 19:30:03 PDT
