Re: [gmx-users] Simulation time losses with REMD

0.003 s, i.e. about 1% for a RE cycle. Given that I only attempt an exchange every 1000 cycles, I took this to be negligible. The only odd thing I saw was that on a RE cycle it appears to spend 0.6s in do_force() which is twice the average MD step time. I didn't print this out for

Re: [gmx-users] b-factor

to see qualitative similarities. Note also that you are comparing the molecule in solution with the molecule in the crystal, and there will certainly be differences near crystal contacts. There is no B factor for NMR structures. The closest equivalent is to look at the variation between MODE

Re: [gmx-users] analyzing beta factor

Ah yes, of course. I keep forgetting these strange units ;-) m On Wed, 2009-02-04 at 11:16 +0100, David van der Spoel wrote: > Martyn Winn wrote: > > The factor is 8 * pi^2 > > The 100 comes from nm to Angstrom. > > > The factor 1/3 arises when you take the

Re: [gmx-users] monoclinic super cell

ubscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- ****

Re: [gmx-users] analyzing beta factor

g_lists/users.php > > > > > > > > > > > > ___ > > gmx-users mailing listgmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at

Re: [gmx-users] infelicity in installation of 4.0.2

so.6 => /usr/lib/libXdmcp.so.6 (0x7f071fa37000) Cheers Martyn On Tue, 2008-12-02 at 13:52 +0100, Florian Haberl wrote: > Hi, > > On Tuesday, 2. December 2008, Martyn Winn wrote: > > Hi all, > > > > I've compiled 4.0.2 from source on an EM64T machine runn

[gmx-users] infelicity in installation of 4.0.2

ogies if I missed it. Cheers Martyn -- *** * * * Dr. M