Look at the end of that file for SOURCE3.
________________________________________
From: Rebeca García Fandiño [regafan.hotmail.com]
Sent: 13 February 2015 18:19
To: amber.ambermd.org
Subject: [AMBER] angles values in GAFF for alkynes
Dear Amber users,
Looking into the GAFF.dat file, I have noticed that the angles among c1-c1-c3 and c1-c1-ha are 177.99 and 178.38 respectively
c1-c1-c3 56.4 177.99 SOURCE3 4 1.0065 1.1721
c1-c1-ha 44.8 178.38 SOURCE3 41 1.6952 2.0683
However, these angles should be 180. If we have, for example, an alkyne CH3-C=C-H (c3-c1-c1-ha), it should be linear, and both angles should be 180.
Does anybody know why the values for these angles have been established to values different from 180?? Would it be any problem if they are changed to 180?
Best wishes,
Rebeca
Dr. Rebeca Garcia
Santiago de Compostela University
Spain
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 13 2015 - 11:00:02 PST
