From: JAVAD NOROOZI (noroozijavad_at_yahoo.com)
Date: Tue Dec 30 2014 - 06:05:39 CST
I am trying to simulate Hydrogen Sulfur with a force field very similar to TIP4P water model (just the parameters differ), however, NAMD does not support lone pairs for molecules other than water.
I noticed that from the mass of sulfur atom , NAMD recognize the difference between H2S and H2O , and give an error saying " lone pair only supported for water ".
Reducing the mass of sulfur close to oxygen mass,solved the problem .
Is there anyway to modify the code to support lone pair on hydrogen sulfur which is very similar to water?
Thanks in advance,Javad
This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:23:09 CST