Dear Amber users,
I want to simulate a protein with inhibitor molecule. As the inhibitor
molecule is from the crystal structure, we thought to get only ESP charges
from Gaussian without any optimization (with POP=CHELPG). The log file of
our gaussian run completed successfully. The log file is attached for your
reference. When i feed this log file in antechamber, the produced prep file
is not taking the charges in gaussian log file, instead giving 0.0000. A
part of prep file is shown below.
0 0 2
This is a remark line
molecule.res
IND INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
4 C5 c3 M 3 2 1 1.540 111.208 180.000 0.000000
5 H4 hc E 4 3 2 1.070 90.964 161.802 0.000000
6 H5 hc E 4 3 2 1.069 150.095 27.478 0.000000
7 H6 hc E 4 3 2 1.070 82.319 -88.649 0.000000
8 C4 c3 M 4 3 2 1.546 41.376 42.779 0.000000
i run the antechamber with the following command.
antechamber -i gaussian.log -fi gout -o xxxx.prepin -fo prepi -c esp
Kindly help me to solve this problem.
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- application/octet-stream attachment: ind3.log
Received on Mon Sep 17 2012 - 07:00:03 PDT
