Issues about running MARTINI force field on Hoomd-blue

14 views
Skip to first unread message

zhixuan zhong

unread,
Sep 23, 2021, 10:38:06 AMSep 23
to hoomd-users
Hi, 

I want to run MARTINI force field on Hoomd-blue(Version-2.9.7) for my reserach. MARTINI force field required shift function for LJ potentials and PME algorithm for Coulomb interaction on GROMACS. However, I found that the shift function of Hoomd-blue for LJ potential is not the same with GROMACS, and Hoomd-blue don't support PME algorithm for Coulomb interaction(Hoomd-blue surpports PPPM algorithm). So, how should I solve these problem if I want to run MARTINI force field on Hoomd-blue ?

There are few article about running MARTINI force field on Hoomd-blue, does it also mean that Hoomd-blue is not recommended for running MARTINI force field?

Thank you for any suggestions,
Drep
Reply all
Reply to author
Forward
0 new messages