Dear Amber developers and users
I just try to calculate system energy
from
An obtained MD trajectory, where IMIN is
set to 5.
The energy calculation works when I used
implicit
Solvent model, meaning IGB is set to 1.
However, that does not work when I used
periodic boundary condition,
Meaning NTB = 1.
In MDOUT file, I found the message
"TRAJENE WARNING: nfft size would change
with this box!"
Does this mean that I can do that by
fixing values of NFFTs?
Anyway, I am glad if you give me some
advice.
Thank you for usual support.
Sincerely yours
Ikuo Kurisaki
PS calculations are executed by AMBER12.
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Received on Tue Sep 11 2012 - 05:30:04 PDT
