AMBER Archive (2009)

Subject: Re: [AMBER] Problems using nmode in NAB

From: E.M. (pckboy_at_gmail.com)
Date: Wed Jun 24 2009 - 23:15:38 CDT

Hello Andreas, Hello Dr. Case.

I was wondering if you can give me a hint about what file should be
changed on neb to increase memory size?.

My system is 6000 atoms, I have heard of people here doing 10000 atom
systems. but I dont know what *.h file I have to change
to increase the memory :=(

Eduardo

Andreas Svrcek-Seiler wrote:
> Hi Eduardo,
> I vaguely remember the calling conventions for nmode changed somewhere in
> time. However, crambin.nab works for me (versions from amber10 and
> amber11 being identical. It seems you are still using some old version
> from nab5.x.
> Anyway, if you find a line like
> ier = nmode( x, 3*m.natoms, mme2, 0);
> ...try changing it to
> ier = nmode( x, 3*m.natoms, mme2, 0,0,0.0,0.0,0);
>
> I hope that helps,
> good luck
> Andreas
>
>
> )))))
> (((((
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> o Wolfgang Andreas Svrcek-Seiler
> o (godzilla)
> svrci_at_tbi.univie.ac.at
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