AMBER Archive (2004)

Subject: Re: AMBER: Restrained minimization problem

From: opitz_at_che.udel.edu
Date: Mon Nov 29 2004 - 16:50:14 CST

('binary' encoding is not supported, stored as-is) > How can I resolve this problem to move on?

You might skip using restraints since minimization is very local.

So, if I can simply skip restraints in the minimization, does this hold
true for the actual MD part as well (because if I need to use restraints
there, I'm assuming I'd run into the same problem again). Further, if I
can possibly skip these things, why are they recommended in the amber
tutorials? Is it just to ensure a "smoother" run or is there something
more behind this?

Best Regards,

Armin

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