[gmx-users] RE: evb and mapping potentials

>6. EVB and mapping potentials (rsf) > Hi, I do not understand your question, but what you try to do seems interesting. This is how far I got: If you have only two states to interconnect, the diagonal elements would be the energy H(lamda=0) and H(lamda=1). The off diagonals then have to be

[gmx-users] Re: Ligt-controlled MD - gmx-users Digest, Vol 57, Issue 58

Germany http://wwwuser.gwdg.de/~ggroenh/ ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe req

[gmx-users] Re: gmx-users Digest, Vol 56, Issue 25

My mistake: remove the nsb.h from the qm_mopac.c I moved qmmm webpage to wwwuser.gwdg.de/~ggroenh/qmmm.html Best, Gerrit Message: 3 Date: Mon, 8 Dec 2008 08:13:02 -0800 (PST) From: Laercio Pol Fachin <[EMAIL PROTECTED]> Subject: [gmx-users] Dificulties compiling Gromacs 4.0.

[gmx-users] Re: QMMM - Gaussian source compilation (Eudes Fileti)

I have created a wiki entry on this: http://wiki.gromacs.org/index.php/compiling_QMMM Gerrit -- Gerrit Groenhof MPI biophysical chemistry Goettingen Germany http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/index.html ___ gmx

[gmx-users] Re: gmx-users Digest, Vol 51, Issue 75

users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! End of gmx-users Digest, Vol 51, Issue 75 * -- Gerrit Groenhof MPI biophysical che

[gmx-users] Re: QMMM memory problem

Could you privide more specific info about what system you ran, which gromacs version, and how gromacs was configured? Gerrit Hello all: I'm tryng to perform a QM/MM simulation and the following error arises inmediatly: " number of CPUs for gaussian = 1 memory for gaussian = 5000 a

[gmx-users] Re: forward and reverse free energy not consistant (Li Qiang) (Diana Lousa)

To rule out a sampling problem you can perform the simulations with everything else frozen or position restraints. Both backwards and forwards, and you can do it very fast, as there is nothing to equilibrate. If there is still a discrepancy between the two paths, you should suspect a proble

[gmx-users] announcement: Advanced Gromacs workshop in Goettingen September 24-26

your own travel, accommodation and meals. We have made a block reservation a a hotel nearby the institute to get you reasonable rates. You can find additional information and register for the workshop at: http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/goettingen2008.html

Re: [gmx-users] QM/MM compilation

ot;iso-8859-1" Dear all, I would like to install the QM/MM support for gromacs 3.3. According to the wiki page I should follow the instructions in: http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/qmmm.html where it says that: "From version 3.3 onwards, the default grom

[gmx-users] Re: GMX CPMD K+ ion problem

Before step 1, gromacs outputs the number of atoms per QM layer, e.g. Reading file topol.tpr, VERSION 3.3_rc3 (single precision) QM/MM calculation requested. Layer 0 nr of QM atoms 20 QMlevel: CASSCF/3-21G,CASelectrons=6,CASorbitals=6 How much are there in your simulaiton? This might tell if