emin after molecular dynamics

From: Nicole Silvester <z1044317_at_cit-student.gu.edu.au>
Date: Fri 22 Jun 2001 17:41:06 +1000 (EST)


I'm having difficulties performing energy minimisation in water after a
molecular dynamics run. I originally tried this after md for 300ps and
have since tried after 750ps.

The energy will change to a point and then no changes will be made, and
eventually the emin will stop after throwing too many LINMIN errors.

I have tried everything even to the extent of stripping the files of
water, performing emin in vacuum, resolvating and then running emin in

There is also nothing glaringly wrong with the protein structure when
viewed graphically.

Does anyone have any ideas what could be going wrong, why and/or how to
fix this problem.

Nicole Silvester
Received on Fri Jun 22 2001 - 00:41:06 PDT
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