Hi everyone!
Have anyone used the Lennard-Jones 9-6 potential for coarse-grained models?
when I use it, I get a very different result from that is got from the same
Lennard-Jones 9-6 potential formed a potential table,the latter's results are
comparable to the experiments. when I use LJ-9-6 potential,the ITP file is as
following:
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 1 no 1.0 1.0 9
[ atomtypes ]
; name bond_type mass charge ptype sigma epsilon
opls_001 Cx 6 78.0190 0 A 0.505 2.95;
[ moleculetype ]
; Name nrexcl
Phenyl 1
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 opls_001 1 Phenyl C1 1 0.000 78.0190
other files ,such as mdp file and top file ,are all the same as normal LJ-12-6
potential, are these correct if I want to use LJ-9-6 potential? Do I still need
to change something? Thanks very much for your kindness!
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
