[gmx-users] Dihedral restraint for entire super structure

Hi I am trying to model a MOF solvation in water. I would like to treat MOF as a rigid framework. I have non-bonded parameters of MOF available from literature and bonded parameters from UFF (calculated using Avogadro) I mentioned bond and angle constraints in my mdp files and I would like to

Re: [gmx-users] dihedral restraint

Hi Gangotri, You can increase the force constant. Best, -Yu 2017-07-19 19:15 GMT+01:00 gangotri dey : > Hello all, > > I am a relatively new user of gromacs. Hence, I am encountering some > problem. > > I am studying few drug molecules onto a metal oxide surface. I would like > to constrain the R

[gmx-users] dihedral restraint

Hello all, I am a relatively new user of gromacs. Hence, I am encountering some problem. I am studying few drug molecules onto a metal oxide surface. I would like to constrain the Ramachandran angles. I am using gromacs version 5.4.0. I have added the dihedral restraint angles in the itp file th

Re: [gmx-users] Dihedral restraint in explicit water

On 3/18/17 6:27 AM, Anurag Kumar wrote: Dear all, Restraining dihedral for dipeptide in explicit water model, how it can be done? There are lots of threads in the archive about this (Google is your friend) as well as relevant topology and .mdp options in the manual. -Justin -- =

[gmx-users] Dihedral restraint in explicit water

Dear all, Restraining dihedral for dipeptide in explicit water model, how it can be done? Thank you, Anurag Kumar -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/