AMBER: Minimum energy tolerance gradient setting for minimization

From: Sandhya Tiwari <sandhyatiwari.gmail.com>
Date: Tue, 6 Nov 2007 22:13:52 +0800

Hi,

I would like to know the method in which a minimum energy tolerance gradient
can be adjusted for minimization in Amber 8? For example, I would like the
number of steps to be determined by the decrease in energy (between steps)
to be lesser or equal to 0.1 kcal/mol.

Thanks,

Sandhya

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Received on Wed Nov 07 2007 - 06:07:42 PST