Dear David,
thanks for your answer.
>Nmode re-creates the pairlist when it starts up; this is probably different
>than the one that was being used by sander when it got to a low gradient.
>
>
Maybe, I should change some more parameters in the compilation or give
more than 2GB of memory but without a cutoff I exceed the maximum
nonbonded pair ........
Regards,
Martin
> But, are you sure that you
>cannot do a non-cutoff simulation? (You don't need the eigenvectors).
>
-----------
Martin Lepsik
Dept. of Molecular Modeling
Institute of Organic Chemistry & Biochemistry
Czech Academy of Sciences
phone: +420-220 183 540
fax:+420-220 183 292
e-mail:lepsik.uochb.cas.cz
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Received on Wed Feb 04 2004 - 17:53:00 PST
