From: Todd J. Minehardt <tjm_at_Princeton.EDU>
Date: Thu 14 Sep 2000 10:13:49 -0400 (EDT)

your problem is that you are losing precision by writing out the final coordinates
in formatted form, i.e., ntxo = 1 (default)....change this to ntxo = 0, then for
your second run where you do eigensystem analysis, set ntx = 0


On Thu, 14 Sep 2000, Tuomo Laitinen wrote:

> Hello!
> I have problems between Newton-Raphson minimization and normal mode
> calculation of a complex (AMBER6). The reseptor has 189 residues so
> its a big calculation, but it is possible to do. I have computed
> normal modes for a reseptor and substrate but I have big broblems
> with the complex. After Newton-Raphson (ntrun=4) the normal mode
> calculation (ntmin=1) does not understand the restart file properly
> and it complains about too big RMS gradient which I just had
> minimized. I have tried almost everything exept sledgehammer.......
> yours
> tl

Todd J. Minehardt (
Department of Chemistry
Princeton University
Princeton, NJ 08544-1009
Phone: 609.258.1932
Fax: 609.258.6746
Received on Thu Sep 14 2000 - 07:13:49 PDT
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