On Fri, Jan 16, 2009, Jeremy Harris wrote:
> Thanks for the previous help - you recommended the NMA from nab over nmode.
> I've been fiddling around with nab, and can't seem to get it to do a simple
> conjgrad minimization. On the first step it will give an enormously large
> negative energy, and then change the position of one of the atoms by an
^^^^^^^^ positive?
> equally large number. Could you also explain the fourth argument in
> mme_init?
>
> my min.nab file and output are:
>
> molecule p;
> float x[ 4000 ], fret, dummy[2];
Are you sure that 4000 is big enough? It needs to be at least 3 *
natom.
It's possible there is a bug in the R94 code path -- try a short
minimization with dielc=C (or R) to see if you get the same behavior.
The fourth argument to mme_init() gives an array of reference
coordinates, which are used to keep atom positions close to the
positions they have in the reference array. Only relevant if you set
wcons > 0.
...dac
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Received on Sun Jan 18 2009 - 01:19:14 PST
