[gmx-users] Shift electrostatic summation

Shuangxing Dai shuangxingdai at gmail.com
Mon Jul 6 17:01:27 CEST 2009

Dear all,
  I was trying to modify the Shift option of electrostatic summation. Mainly
I want to modify the formulas of this electrostatic summation. From the
manual page 69, the modified non-bonded interactions, the formulas about
Shift is there. In the file /src/gmxlib/shift_util.c, there are these
formulas. So is this the only file for Shift? Since I have added some printf
lines to this file, I do not see the result when I recompile and use Shift.
I doubt whether this function was called to do Shift.  Or is there any other
file related with the Shift method and I need to change?
Thanks in advance.
Shuangxing Dai
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090706/e91486fc/attachment.html>

More information about the gromacs.org_gmx-users mailing list