From: Tuomo Laitinen <tuomo.laitinen_at_joensuu.fi>
Date: Thu 14 Sep 2000 09:36:43 +0300


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.......


	Tuomo Laitinen
	Department of Chemistry, University of Joensuu
	PO Box 111
	FIN-80101 Joensuu
	phone: 	+358 13 2513328
               mob.	+358 40 7055250
	fax:	+358 13 2513390
	 email: tuomo.laitinen_at_joensuu.fi
Received on Wed Sep 13 2000 - 23:36:43 PDT
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