Thank you very much, Justin, for your valuable feedback.
Regards.
Sadaf
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On 5/2/20 8:21 AM, Sadaf Rani wrote:
Dear Justin
I want to get the equilibrium value for bond, angle and dihedral restraints
to use in free energy calculation as mentioned in:-
https://pubs.acs.org/doi/abs/10.1021/jacs.6b11467
Looking forward to your kind suggestions, please.
You can
Dear Justin
I want to get the equilibrium value for bond, angle and dihedral restraints
to use in free energy calculation as mentioned in:-
https://pubs.acs.org/doi/abs/10.1021/jacs.6b11467
Looking forward to your kind suggestions, please.
Thanks.
Sadaf
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On 5/1/20 2:41 PM, Sadaf Rani wrote:
Dear Gromacs users
I did 50ns MD simulation of a protein-ligand complex. From this trajectory,
I extracted region of trajectory having stable rmsd and generated an
average structure. I want to run this average structure to get an idea of
setting some
Dear Gromacs users
I did 50ns MD simulation of a protein-ligand complex. From this trajectory,
I extracted region of trajectory having stable rmsd and generated an
average structure. I want to run this average structure to get an idea of
setting some restraints. but when I do gmx pdb2gmx I get
