Hello:
I found that there would be some problem of genion in 4.6.1:
grompp_mpi -f em.mdp -c solv.gro -p complex.top -o ions.tpr
NOTE 1 [file complex.top, line 44008]:
System has non-zero total charge: -11.000000
Total charge should normally be an integer. See
http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
for discussion on how close it should be to an integer.
genion_mpi -s ions.tpr -o solv_ions.gro -p complex.top -neutral -norandom
Reading file ions.tpr, VERSION 4.6.1 (single precision)
Using a coulomb cut-off of 1.2 nm
No ions to add and no potential to calculate.
Obviously, the total charge of the system is -11.0, but genion doesn't
add anything to netural it....
thank you very much
best
Albert
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