Re: [gmx-users] Hypericin dimer affinity

On 4/24/12 7:47 AM, Hovakim Grabski wrote: Dear Gromacs users, I set up a simulation of 4 Hypericin molecules for 5 ns. 2 of them formed a dimer. Is there any way to find the dissociation constant Kd and bond energy of Hypericin ? Umbrella sampling is one method from which you might be able

[gmx-users] Hypericin dimer affinity

Dear Gromacs users, I set up a simulation of 4 Hypericin molecules for 5 ns. 2 of them formed a dimer. Is there any way to find the dissociation constant Kd  and bond energy  of Hypericin ? Thanks in advance Hovakim-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailm