[gmx-users] bug in gmx_potential.c

Matt Ziegler mziegler at mosis.org
Tue Nov 15 05:16:12 CET 2005



The output to field.xvg from the g_potential function appears to be off by a
factor of 10^9.  


Line 260 of gmx_potential.c reads


            (*slField)[n][i] = ELC * (*slField)[n][i] * 1E18 / EPS0;


It should read 


            (*slField)[n][i] = ELC * (*slField)[n][i] * 1E9 / EPS0;


This affects both the 3.2.1 version and the new 3.3 version source code.





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