Re: [gmx-users] bindng energy & H bond energy calculation

Thanks Mr.Justin,, I will try them .. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't po

Re: [gmx-users] bindng energy & H bond energy calculation

On 7/3/12 2:24 AM, Ravi Raja Merugu wrote: Dear all, Can any one help e regarding 1.) I want to find the binding energy of ligand with the protein , and Umbrella sampling or free energy calculations can determine binding energies. 2.) Hydrogen Bond energy of the protein ligand interactio

[gmx-users] bindng energy & H bond energy calculation

Dear all, Can any one help e regarding 1.) I want to find the binding energy of ligand with the protein , and 2.) Hydrogen Bond energy of the protein ligand interactions (for H-bond ).. and 3 ) if possible H bond distances along the time scale(say 10ns). Is there any way 4 ) to measure the con