AMBER Archive (2009)

Subject: Re: [AMBER] Re: How to solve the problem "RESTARTED DUE to LINMIN FAILURE"

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Aug 10 2009 - 20:30:07 CDT


Jianping,

> But I only can run this minimization 6 steps.

In that case I suggest looking at the parameterization of the
atom indicated by GMAX in the output - vdw and bonds, angles,
dihedrals involving that atom. Particularly the vdw of the atom;
also its charge.

 suggest Also checking your structure in that neighborhood for artifacts.

Bill

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