On 04/05/2013 09:09 PM, Warren Gallin wrote:
Don't you have to give tyne name of the positive and negative ions that will be
added by genion? Otherwise, how would it know?
Warren Gallin
No, it doesn't work either:
genion_mpi -s ions.tpr -o solv_ions.gro -p complex.top -neutral
-norandom -pname NA -nname CL
or
genion_mpi -s ions.tpr -o solv_ions.gro -p complex.top -neutral
-norandom -pname NA -pq 11
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.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
