Re: [gmx-users] Rotation Constraints - PMF - external potential

2013-07-26 Thread Carsten Kutzner
riginale >> Da: ckut...@gwdg.de >> Data: 25/07/2013 11.12 >> A: "battis...@libero.it" >> Cc: "Discussion list for GROMACS users" >> Ogg: Re: [gmx-users] Rotation Constraints - PMF - external potential >> >> On Jul 24, 2013, at 5:53

R: Re: [gmx-users] Rotation Constraints - PMF - external potential

2013-07-26 Thread battis...@libero.it
? Thanks again, Anna >Messaggio originale >Da: ckut...@gwdg.de >Data: 25/07/2013 11.12 >A: "battis...@libero.it" >Cc: "Discussion list for GROMACS users" >Ogg: Re: [gmx-users] Rotation Constraints - PMF - external potential > >On Jul 24,

Re: [gmx-users] Rotation Constraints - PMF - external potential

2013-07-25 Thread Carsten Kutzner
On Jul 24, 2013, at 5:53 PM, battis...@libero.it wrote: > Dear Carsten > > could you give me more information about your suggestions? > I tried but probably I did not understand well what you meant. Hi Anna, I suggested to use the enforced rotation module of Gromacs 4.6 to restrain the orientati

R: Re: [gmx-users] Rotation Constraints - PMF - external potential

2013-07-24 Thread battis...@libero.it
Dear Carsten could you give me more information about your suggestions? I tried but probably I did not understand well what you meant. In order to avoid the rotation of the structure A and of the structure B, I have defined into the index file a group A_B that contains A+B and I have setted i