[gmx-users] decimal charge instead of integer

Carla Jamous carlajamous at gmail.com
Thu Jan 21 14:12:16 CET 2010


In order to run my simulation, I had to insert GDP parameters in ffamber94
(the force field I'm using).
However, I'm having a problem with GDP charge.
the charge of every charge group in top file should be an integer. But I'm
getting a decimal charge which gives me naturally a decimal total charge of
my molecule.
I checked number of atoms, it's correct, their charge also.
But it seems it's having trouble adding charges & giving an integer charge.
Does anyone have an idea where is the source of the problem?


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