AW: problem with water molecules angle in MD simulation

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Thu Jan 29 2015 - 01:56:18 CST

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Couldn’t see anything unsual. Have you already tried recreating the .top file, sometimes there are corruptions which lead to such behavior?

Norman Geist.

Von: Shoresh Shafei [mailto:s.shafei_at_gmail.com]
Gesendet: Mittwoch, 28. Januar 2015 17:21
An: Norman Geist
Betreff: Re: namd-l: problem with water molecules angle in MD simulation

Hi Norman,

The minimization and constant T simulation input files are attached.

The rigid bond option did not work when used in Minimization simulation.

Thank You!

Shoresh

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