From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Tue Jan 06 2015 - 05:34:59 CST
Find the portion of code which shows you the error message and try to find the corresponding check. Use for example in the src directory:
grep 'lone pair only supported for water‘ *
This should point to the right source file.
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von JAVAD NOROOZI
Gesendet: Dienstag, 6. Januar 2015 11:07
An: NAMD list
Betreff: namd-l: Probelm with Lone Pairs on TIP4 model
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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