[gmx-users] help regarding peptide in DMPC

Xavier Periole periole at inka.mssm.edu
Fri Sep 26 00:03:01 CEST 2003

There are several things that I would change in your
mdp file.

1) you have rlist=rvdw=rcoulomb=1.5 nm !!! It is fairly
big. I would use
1.2 or 1.4 for rvdw
0.9 for rcoulomb 
1.0 for rlist

Other combinaison are good, but 1.5 is a lot must cost
a lot of Comp time.

2) the temperature on your Na is 0.1 K !!! Is that in purpose ?

3) I would couple Na to the same bath as Sol.

4) I am not sure that DMPC is in a liquid phase at 310 K !!!


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