Re[2]: [gmx-users] topology of cyclohexane

Jochen, Thank you! Vitaly JH> I once built one from the standart opls-atoms. It is ENTIRELY UNTESTED! JH> I have absolutely no clue how good it is. In particular the partial JH> charges on the H and C may have to be improved. JH> best, Jochen JH> Here is also a pdb: JH> TITLE One Cycloh

Re: [gmx-users] topology of cyclohexane

I once built one from the standart opls-atoms. It is ENTIRELY UNTESTED! I have absolutely no clue how good it is. In particular the partial charges on the H and C may have to be improved. best, Jochen Here is also a pdb: TITLE One Cyclohexane REMARKTHIS IS A SIMULATION BOX CRYST1 30.0

[gmx-users] topology of cyclohexane

Guys, Does anybody have an already prepared topology of cyclohexane? Thanks. -- Vitaly ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search be