Re: [gmx-users] g_anaeig pymol

2010-07-07 Thread Daniel Seeliger
visualize the structures in cartoon representation. Please does anyone have an idea what is the problem? PS: the 5 first eigenvectors don't account for 80% of the total motility, so could this be my problem? Thank you, Carla -- Dr. Daniel Seeliger Computational Biomolecular

Re: [gmx-users] Free Energy calculations of peptide-protein binding

2010-07-05 Thread Daniel Seeliger
technicalities: 8) I have seen the sc-alpha parameter (when sc-power = 1) given the values 1.0, 0.7 and 0.5. What is recommended? 9) Should I employ DispCorr = EnerPres ? Thanks, Ehud Schreiber. -- Dr. Daniel Seeliger Computational Biomolecular Dynamics Group Max-Planck

Re: [gmx-users] correct processing of #define statements by grompp in gromacs 4.0.2 requires exactly one space after #define

2008-11-26 Thread Daniel Seeliger
/users.php _ Express yourself instantly with MSN Messenger! Download today it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ -- Dr. Daniel Seeliger Computational Biomolecular Dynamics Group Max-Planck