On 2010-12-03 08.45, BIN ZHANG wrote:
Hi, all:
I was trying to use "tpbconv" to modify the tpr file with the command:
tpbconv -s %s.tpr -nsteps -1 -zeroq -n index -o final.tpr
It basically sets the charge of one group to zero. However, when I
perform mdrun -rerun, all the coulombic energies are zeros, i.e.,
Coulomb-(SR), Coul.-recip. This really does not make sense since I still
have atoms in other groups that are charged. I was using gromacs4.0.7.
Please check using gmxdump that there still are charged groups left in
your tpr file.
Has anyone seen this before? What exactly is the correct way to zeroize
the charge for a group of atoms?
Thanks,
Bin
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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