Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

Yanmei Song wrote: [ dihedrals ] ; ai aj ak al fuc0, c1, m, ... 1 2 5 6 10.03.77 30.03.77 3 ; dih CAA CBF OAW CBH 2 5 6 9 10.03.77 30.03.77 3 ; dih CBF OAW CBH OAY 5 6 9 10 10.03.77 30.03.77

Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

[ dihedrals ] ; ai aj ak al fuc0, c1, m, ... 1 2 5 6 10.03.77 30.03.77 3 ; dih CAA CBF OAW CBH 2 5 6 9 10.03.77 30.03.77 3 ; dih CBF OAW CBH OAY 5 6 9 10 10.03.77 30.03.77 3 ; dih OAW CBH

Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

Yanmei Song wrote: What makes me so confused is that I used this top for the MD run using ffoplsaa.itp and the there are no error message. Also I got a good result compared to experiment. Does it mean that what I did is totally wrong with using this top in combination with OPLS? Well, the nu

Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

What makes me so confused is that I used this top for the MD run using ffoplsaa.itp and the there are no error message. Also I got a good result compared to experiment. Does it mean that what I did is totally wrong with using this top in combination with OPLS? Also if I used the atom type in opls_

Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

Yanmei Song wrote: Hi,Justin: Thanks for your response. I have read that part and still confused. Does it mean that if I choose the ffoplsaa.itp in my top, I used the RB potential for Dihedrals or the periodic type? Also actually I can only get the parameters for phi, cp and mult (listed abov

Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

Hi,Justin: Thanks for your response. I have read that part and still confused. Does it mean that if I choose the ffoplsaa.itp in my top, I used the RB potential for Dihedrals or the periodic type? Also actually I can only get the parameters for phi, cp and mult (listed above) Can I use these para

Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

Yanmei Song wrote: Hi, I am using ffoplsaa.itp as my force field to do a simulation using GROMACS. I have a question about how to write the parameters in dihedrals in the itp file. [ dihedrals ] ; ai aj ak al fuc0, c1, m, ... 1 2 5 6 10.03.77 30.03.77 3 ;

Re: [gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

Yanmei Song wrote: Hi, I am using ffoplsaa.itp as my force field to do a simulation using GROMACS. I have a question about how to write the parameters in dihedrals in the itp file. [ dihedrals ] ; ai aj ak al fuc0, c1, m, ... 1 2 5 6 10.03.77 30.03.77 3

[gmx-users] Question about the dihedrals in top file using OPLS force field in GROMACS

Hi, I am using ffoplsaa.itp as my force field to do a simulation using GROMACS. I have a question about how to write the parameters in dihedrals in the itp file. [ dihedrals ] ; ai aj ak al fuc0, c1, m, ... 1 2 5 6 10.03.77 30.03.77 3 ; dih CAA CBF OAW