I do remember putting pol into nmode8. I'm sure there are some rather stringent restrictions/limits on what is feasible but unfortunately all my test files etc are long gone (and I no longer
have a copy of Amber8).
jim
"David A. Case" <case.scripps.edu> wrote: On Mon, Jun 16, 2008, Guillaume Renvez wrote:
>
> I'm trying to do a normal mode calculation (with nmode, Amber 8) with
> the flag ipol = 1, but the program crashes quickly with a "segmentation
> fault" error message.
I don't know if anyone has used the ipol=1 option in nmode for a long time!
(I have never used it). This capability was put in by Jim Caldwell (I think),
and he is reading this list and may remember something. [I'll cc this to him
as well.]
You may well have to turn on a debugger and try to track this down. People on
the list might be willing to help, but we would need all the needed files
(including the prmtop file you are using), in order to give it a try.
....regards...dac
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James W. Caldwell
229 Elsie St.
San Francisco, CA 94110-5507
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Received on Wed Jun 18 2008 - 06:07:37 PDT
