Carla Jamous skrev:
Hi,
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?
Thanks
Carla
I don't think amber uses charge groups, so there is no need to put that
constraint on your set of charges. The moleculs as a whole must have
integer charge though.
--
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Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://xray.bmc.uu.se/molbiophys
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