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

KONG Xian xianshine at gmail.com
Thu Aug 18 06:09:06 CEST 2011

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, 


Tsinghua, Beijing, China

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