[gmx-users] Changing Ionic strength in gromacs
machuque at itqb.unl.pt
Tue Aug 10 17:27:29 CEST 2004
I would like to know how can i change the ionic strength of my simulation
when using Reaction-Field.
The manual only refers to the Generalized-Reaction-Field and mentions:
"The ionic strength is computed from the number of charged (i.e. with non
zero charge) charge groups"
OK... not what I wanted, but let's give it a try...
Running a simulation with it, I observed from the MDP_output (-po option of
grompp) in the Generalized-Reaction-Field section that the Ionic Strength (
I ) was still zero.
Any ideas?? I'm I looking in the wrong place?!
Thanx in advance,
ITQB-Instituto de Tecnologia Química e Biológica
Universidade Nova de Lisboa
Molecular Simulation Group - 6º Floor (Room 601)
Av. da República, EAN, Apartado 127
2781-901 Oeiras, Portugal
Tel. : +351 214469618 /Mobile: +351 96 7562285
E-mail1: machuque at itqb.unl.pt
E-mail2: masm at fc.ul.pt
More information about the gromacs.org_gmx-users