On Mon, Jun 16, 2003, sxzheng wrote:
> I have test the system: first, just take the ligand in waterbox it can run
> normally even with TI method second, do the complex's dynamics in capwater
> condition with ibelly=0, it can run normally also with TI method third, do
> the complex's dynamics in capwater condition with ibelly=1, it can run
> normally with no Ti method, but vlimit exceeded with TI method from the
> first step in clambda=0.0.
It looks like the routines in set.f are making modifications for the regular
Hamiltonian, but not for the perturbed Hamiltonian, and this is leading to
memory corruption.
The simple advice is: don't use ibelly in this way; (use ntr=1 instead). You
could try to debug it by not calling the "set" routines and seeing if that
helps.
I am still leaning toward removing the ibelly option altogether in future
releases, at least until it can be implemented without so many side effects.
...thanks for your report....dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
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La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Mon Jun 16 2003 - 16:53:01 PDT
