[AMBER] Gaussian error with MCPB ion modeling calculation

From: Bilal Nizami <nizamibilal1064.gmail.com>
Date: Fri, 22 Jul 2016 10:19:36 +0200

Hi Anu,

This kind of error occurs as a results of failure of gaussian redundant
coordinates systems. If you check your last structure in the gaussian
output file, it might have an inline angle (180 deg), in your case it is angle
between atoms 50 - 58 - 57 . The best way to overcome such problem is to
manually set the redundant coordinates. This could be difficult to do, so a
rather simplest way is, change the problematic coordinates (of atom 50 - 58
- 57) and restart the calculation from checkpoint file while generating a
new redundant coordinates. This could be done easily by incorporating the
following options in .gjf/com file


Hope this helps

*Bilal Nizami*
School of Health Sciences
University of KwaZulu-Natal
South Africa
Linkedin:  za.linkedin.com/pub/bilal-nizami/49/673/790/
Email: 214573074.stu.ukzn.ac.za
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Received on Fri Jul 22 2016 - 01:30:02 PDT
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