Dear Amber users,
I am trying to run a 20000 atom simulation (protein in
explicit water w/ PBC). However, whenever I set up the protein
+ water complex, xleap dies when it tries to create the
*.crd file.
> saveAmberParm prtn_wtBox prtn_wtBox.top prtn_wtBox.crd
......*** He's dead Jim ***.....
It must be an array dimension problem in the initial
configuration of the program, but how can I enlarge the
array?
I noticed that someone posted a similar problem last year in the
amber reflector,
http://amber.ch.ic.ac.uk/archive/200205/0098.html
However, there was no answer to this post. That post did provide a
"work around" (i.e., use tleap), but has this problem been solved?
What configuration files should I fix if so?
I gather from
http://amber.ch.ic.ac.uk/archive/all/4994.html
and some other posts that I can (at least in principle) do
calculations of this size.
Thank you.
Wayne
Received on Tue May 06 2003 - 09:53:00 PDT
