RE: [gmx-users] does gromos force field can explain pi-pi interaction

dont think it has been ported to Gromacs yet ... Diane -Original Message- From: [EMAIL PROTECTED] on behalf of andrea spitaleri Sent: Thu 7/27/2006 6:26 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] does gromos force field can explain pi-pi interaction > None of

Re: [gmx-users] does gromos force field can explain pi-pi interaction

None of the MM force field can reproduce pi-pi interactions for the simple reason that the force field does not describe electrons explicitly !! That is the case for most of the interactions involving electrons !! What about XED forcefield?? An Evaluation of Force-Field Treatments of Aromatic

Re: [gmx-users] does gromos force field can explain pi-pi interaction

pi-stacking, energy- and geometry-wise, I would also be very interested in it.>>Diane>>-----Original Message->Subject: [gmx-users] does gromos force field can explain pi-pi interaction>>Dear gmx users, >>My simulation shows that the aromatic ring of ligand forms stac

Re: [gmx-users] does gromos force field can explain pi-pi interaction

My simulation shows that the aromatic ring of ligand forms stacking pi-pi interaction with the side chain of Phe of receptor during MD simulation. One reviewer of my manuscript questions that such pi-pi interaction can not accurately accounted for by the employed force field. I do not

Re: [gmx-users] does gromos force field can explain pi-pi interaction

ginal Message- From: [EMAIL PROTECTED] on behalf of Wei Fu Sent: Wed 7/26/2006 11:44 AM To: gmx-users@gromacs.org Subject: [gmx-users] does gromos force field can explain pi-pi interaction Dear gmx users, My simulation shows that the aromatic ring of ligand forms stacking pi-pi interaction wit

RE: [gmx-users] does gromos force field can explain pi-pi interaction

bject: [gmx-users] does gromos force field can explain pi-pi interaction Dear gmx users, My simulation shows that the aromatic ring of ligand forms stacking pi-pi interaction with the side chain of Phe of receptor during MD simulation. One reviewer of my manuscript questions that such

Re: [gmx-users] does gromos force field can explain pi-pi interaction

Wei Fu wrote: Dear gmx users, My simulation shows that the aromatic ring of ligand forms stacking pi-pi interaction with the side chain of Phe of receptor during MD simulation. One reviewer of my manuscript questions that such pi-pi interaction can not accurately accounted for by the employe

[gmx-users] does gromos force field can explain pi-pi interaction

Dear gmx users, My simulation shows that the aromatic ring of ligand forms stacking pi-pi interaction with the side chain of Phe of receptor during MD simulation. One reviewer of my manuscript questions that such pi-pi interaction can not accurately accounted for by the employed force field.