[gmx-users] the mdp parameters for localpressure calculation using gromacs-4.0.2_localpressure
xianshine at gmail.com
Fri Aug 19 17:50:01 CEST 2011
I have sent this email days ago, but I got no answer.
Hope someone would saw it this time.
Sorry for disturbing.
I am using gromacs-4.0.2_localpressure to calculate the local
pressure of my system.
I have a question.
When rerun the mdrun from gromacs-4.0.2_localpressure I used a new
.mdp file. There are some changes of the new .mdp file according the
original one. I have 2 questions:
1. I changed the The coulomb interaction type from PME to reaction
field with epsilon_r=1 epsilon_rf=78; Is this change feasible?
2. I used LINCS for all bonds in the simulation, and I still use the
LINCS for all bonds when calculate the local pressure. Is this way right?
Thanks for any reply.
Tsinghua, Beijing, China
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