AMBER Archive (2000)

Subject: NMODE

From: Tuomo Laitinen (tuomo.laitinen_at_joensuu.fi)
Date: Thu Sep 14 2000 - 01:36:43 CDT


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

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	Tuomo Laitinen
	Department of Chemistry, University of Joensuu
	PO Box 111
	FIN-80101 Joensuu
	FINLAND

phone: +358 13 2513328 mob. +358 40 7055250 fax: +358 13 2513390

email: tuomo.laitinen_at_joensuu.fi ------------------------------------------------------------------