RE: [gmx-users] dihedral distributions

Behalf Of Juliette N. Sent: Friday, 2 March 2012 12:42 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] dihedral distributions Hi all, I used the following line to obtain index file of RB dihedral quadrupltes: mk_angndx -s *.tpr -n *-RB -type ryckaert-bellemans The resulting index

Re: [gmx-users] dihedral distributions

Hi all, I used the following line to obtain index file of RB dihedral quadrupltes: mk_angndx -s *.tpr -n *-RB -type ryckaert-bellemans The resulting index file contains two groups [ RB-A1=1.88 ] [ RB-A1=-1.46 ] 1- Can anyone tell me please what these groups refer to? I am not able to find the

Re: [gmx-users] dihedral distributions

On 1/03/2012 5:07 PM, Juliette N. wrote: Hi all, Can anyone guide me how one can obtain dihedral distributions of a polymer chain and how this can be used to ensure the equilibration of system? g_angle takes a list of dihedrals and provides the dihedral distribution of a given dihedral in the

[gmx-users] dihedral distributions

Hi all, Can anyone guide me how one can obtain dihedral distributions of a polymer chain and how this can be used to ensure the equilibration of system? g_angle takes a list of dihedrals and provides the dihedral distribution of a given dihedral in the time interval -b to -e ? -- Thanks, J. --