Re: [gmx-users] Force between groups

On 7/03/2010 4:24 PM, Michael McGovern wrote: Hi everyone. I have a trajectory file and for some analysis I'm doing I need to calcualte the force between two groups of atoms. Is there way to do this? Thank you. Set up an index file for your groups (see webpage), use those groups as energy grou

[gmx-users] Force between groups

Hi everyone.  I have a trajectory file and for some analysis I'm doing I need to calcualte the force between two groups of atoms.  Is there way to do this?   Thank you. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the

SV: [gmx-users] Order parameter for unsaturated lipid chain in UAmodel

Sarah, I remember some changes to the double bond awhile back, perhaps you're using those? POPC (Berger/Tielman) is normally 'smoother' as Justin says. Maybe someone has a reference for the updates. Tim Sirk -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailm

Re: [gmx-users] Calculating Binding Affinity between Protein and Ligand using FEP

sunita gupta wrote: Hello all Earlier also I posted a query regarding FEP for protein ligand complex, but I dint not help much. Again I would like to share detailed information regarding the protocol I am following for calculation the binding free energy between protein and ligand using FEP

[gmx-users] Calculating Binding Affinity between Protein and Ligand using FEP

Hello all Earlier also I posted a query regarding FEP for protein ligand complex, but I dint not help much. Again I would like to share detailed information regarding the protocol I am following for calculation the binding free energy between protein and ligand using FEP(free energy perturbation)