On Fri, Mar 04, 2016, Sreemol G wrote:
> I have used the same commands in tleap, but didn't get any error throughout
> the simulation. I'm wondering what is the problem in using graphical
> interface.
No one on the list can tell you what happened, since we don't have any
information about what you did in the xleap session. I'm guessing that you
mis-typed something there--you need to look carefully at any messages you
receive right after typing the loadAmberParams command.
But it also sounds like the problem is solved, since the tleap version (which
is what most people use, partly for the reason that it is much easier to
communicate with others about what happened) works.
If you really think xleap is not working correctly, do this: put all your
leap commands into a single file, say "leap.in". Then, type "source
leap.in" in tleap. If that works, do the same thing in xleap. Let us
know (and the exact contents of the leap.in file) if the results are
different--I've never seen this happen, and xleap and tleap share the same
code, but stranger things have been known to happen.
...thx...dac
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Received on Fri Mar 04 2016 - 06:00:07 PST
