From: JAVAD NOROOZI (noroozijavad_at_yahoo.com)
Date: Tue Jan 06 2015 - 04:07:23 CST
Hi,I want to run TIP4 water model , but when i change the mass of oxygen atom, NAMD notices this is not the water molecule, and throw an error saying 'lone pair only supported for water '.
I effect , i want to simulate H2S which is very similar to H2O and can be simulated via a force field similar to TIP4. But from the mass of sulfur atom , NAMD distingush between H2S and H2O , so give the above-mentioned error.
In the source code, how can change the defult mass for oxygen atom?
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