Would you please send me your molecule? I can't figure out what happened
without the structure.
All the best
Junmei
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of Esther Brugger
Sent: Wednesday, November 01, 2006 1:10 PM
To: amber.scripps.edu
Subject: RE: AMBER: NEWPDB.PDB from antechamber
Thanks for your answer. I understand it now. But after the
calculation, only in the output file "divcon.out", it has the
coordinates for the molcules. But when I extracted these coordinates in
a new pdb file, the structure is better, but still some parts are messed
up. Is there something wrong there? Maybe I didn't understant is
clearly.
Thank you very much!
Esther
Junmei Wang <jwang.encysive.com> wrote:
Hi, Esther
You should use the file specified with flag "-o",
NEWPDB.PDB is a intermediate file and may be useful for debugging
purpose.
All the best
Junmei
-----Original Message-----
From: owner-amber.scripps.edu
[mailto:owner-amber.scripps.edu] On Behalf Of Esther Brugger
Sent: Wednesday, November 01, 2006 10:59 AM
To: amber.scripps.edu
Subject: AMBER: NEWPDB.PDB from antechamber
Hello everyone,
I am using the antechamber to calculate the
charge. I checked the divcon.out file, it seems everything is OK. But
when I load the output file "NEWPDB.PDB" in xleap or VMD, I found the
structure is not corret, it is a littlbe bit mess up. Do you think is
there something wrong there? If I load the initial pdb file with the
prepin and frcmod files in xleap, it is no problem. Do you think I can
still use the initial pdb file to do the other calcuations? Thanks a lot
for your help!
Bests,
Esther B.
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Received on Sun Nov 05 2006 - 06:07:13 PST
