[gmx-users] the mdp parameters for localpressure calculation using gromacs-4.0.2_localpressure

[KONG Xian]

I have sent this email days ago, but I got no answer.

Hope someone would saw it this time. 

Sorry for disturbing.

Dear all:

         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.

 

Best wishes, 

KONG Xian

Tsinghua, Beijing, China






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