Are you trying to run with more than one thread? If so, try mdrun -nt 1 Gerrit
> > 1. Re: gromacs QM/MM compilation with gaussian (Txema Mercero) > 2. Re: Periodic Boundary Conditions g_mindist -pi (ifat shub) > 3. Re: Re: Periodic Boundary Conditions g_mindist -pi (Mark Abraham) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 16 Feb 2011 12:23:49 +0100 > From: Txema Mercero <jm.merc...@ehu.es> > Subject: [gmx-users] Re: gromacs QM/MM compilation with gaussian > To: gmx-users@gromacs.org > Cc: Edu Ogando <edu.oga...@ehu.es>, Jon I?aki Mujika > <joni.muj...@ehu.es> > Message-ID: > <AANLkTi=o7w8cbez90u-vzk+q+46ehh+rrtrthgvuq...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Hi there! > > We are trying to compile gromacs with Gaussian 03 rev D.02 (we also > have g09). We followed the instructions in > http://wwwuser.gwdg.de/~ggroenh/roadmap.pdf despite that they do no > fit exactly with the g03 rev d03 version,for instance, FrcNCN is no > in l710 but in utilam.F > > Despite of that, we compiled gromacs and apparently everything was > fine, but we get a segmentation fault when we run gromacs. We have the > following questions > > 1.- Is it possible to get a more detailed/or specific instructions? > 2.- I think that three variables GAUSS_EXE, GAUSS_DIR and DEVEL_DIR > should be defined. Where should GAUSS_EXE and GAUSS_DIR point exactly? > > Thanks for your attention, any help will be appreciated. > > Regards, > > Txema Mercero > IZO/SGI > UPV/EHU > > > ------------------------------ > > Message: 2 > Date: Wed, 16 Feb 2011 13:30:29 +0200 > From: ifat shub <shubi...@gmail.com> > Subject: [gmx-users] Re: Periodic Boundary Conditions g_mindist -pi > To: gmx-users@gromacs.org > Message-ID: > <AANLkTi=71Moj0kH4=tr3_gdh54b1wsnei0hundx++...@mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi Tsjerk, > Thank you for your reply. > I am aware of the trajconv option but I wanted to know if there is a way to > avoid these kind of jumps over the periodic boundaries during the mdrun and > not post process? > Thanks, > Ifat > > message: 4 >> Date: Wed, 16 Feb 2011 11:19:14 +0200 >> From: ifat shub <shubi...@gmail.com> >> Subject: [gmx-users] Periodic Boundary Conditions g_mindist -pi >> To: gmx-users@gromacs.org >> Message-ID: >> <AANLkTi=sgjftmrf-0nvmzzogfs+xhyxv5u6ggfnhr...@mail.gmail.com> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Hi, >> >> >> >> I am running a simulation on the complex 1aik.pdb in 310K. I wanted to see >> if the complex is seeing its next periodic image, so I used the g_mindist >> command with the -pi option. My command line was: >> >> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi >> >> The output (see below) was stable until ~344ps when there is a jump in the >> max internal distance (third column) from ~6nm to ~22nm. After the jump the >> numbers are reduced back to ~6nm and remained stable until the run is >> completed at 1ns. >> >> Does anyone know how to explain this jump? Is this a real problem or just a >> visualization artifact? Is there a way to avoid such jumps? >> >> >> >> Here is the mdp file I used: >> >> ------run.mdp------ >> >> integrator = md >> >> nsteps = 1000000 >> >> dt = 0.001 >> >> coulombtype = pme >> >> vdw-type = cut-off >> >> tcoupl = Berendsen >> >> tc-grps = protein non-protein >> >> tau-t = 0.1 0.1 >> >> ref-t = 310 310 >> >> nstxout = 100 >> >> nstvout = 0 >> >> nstxtcout = 100 >> >> nstenergy = 100 >> >> comm_mode = Linear ; Angular >> >> comm_grps = Protein >> >> xtc_grps = Protein >> >> energygrps = Protein >> >> ------------------ >> >> >> >> Thanks, >> >> Ifat >> >> >> >> The output: >> >> 343.7 10.813 5.924 16.445 16.445 16.445 >> >> 343.8 10.809 5.949 16.445 16.445 16.445 >> >> 343.9 10.804 5.959 16.445 16.445 16.445 >> >> 344 10.808 5.974 16.445 16.445 16.445 >> >> 344.1 0.18 21.982 16.445 16.445 16.445 >> >> 344.2 10.778 5.977 16.445 16.445 16.445 >> >> 344.3 10.768 5.996 16.445 16.445 16.445 >> >> 344.4 10.764 6.016 16.445 16.445 16.445 >> >> 344.5 10.722 6.029 16.445 16.445 16.445 >> >> 344.6 10.774 6.01 16.445 16.445 16.445 >> >> 344.7 0.174 21.984 16.445 16.445 16.445 >> >> 344.8 0.176 21.98 16.445 16.445 16.445 >> >> 344.9 0.17 22.002 16.445 16.445 16.445 >> >> 345 0.173 21.981 16.445 16.445 16.445 >> >> 345.1 0.191 21.954 16.445 16.445 16.445 >> >> 345.2 0.183 21.958 16.445 16.445 16.445 >> >> 345.3 0.181 22.012 16.445 16.445 16.445 >> >> 345.4 0.17 22.054 16.445 16.445 16.445 >> >> 345.5 0.168 22.054 16.445 16.445 16.445 >> >> 345.6 0.189 22.039 16.445 16.445 16.445 >> >> 345.7 0.171 22.007 16.445 16.445 16.445 >> >> 345.8 0.186 22.031 16.445 16.445 16.445 >> >> 345.9 0.171 22.077 16.445 16.445 16.445 >> >> 346 0.187 21.99 16.445 16.445 16.445 >> >> 346.1 0.173 21.984 16.445 16.445 16.445 >> >> 346.2 0.181 22.02 16.445 16.445 16.445 >> >> 346.3 10.82 5.984 16.445 16.445 16.445 >> >> 346.4 10.81 6.002 16.445 16.445 16.445 >> >> 346.5 10.819 6.008 16.445 16.445 16.445 >> >> 346.6 10.813 5.996 16.445 16.445 16.445 >> >> 346.7 10.781 6.006 16.445 16.445 16.445 >> >> 346.8 10.793 6.026 16.445 16.445 16.445 >> >> 346.9 10.745 5.985 16.445 16.445 16.445 >> >> 347 10.762 5.999 16.445 16.445 16.445 >> >> 347.1 10.781 5.984 16.445 16.445 16.445 >> >> 347.2 10.784 6.002 16.445 16.445 16.445 >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://lists.gromacs.org/pipermail/gmx-users/attachments/20110216/8495d798/attachment-0001.html >> >> ------------------------------ >> >> Message: 5 >> Date: Wed, 16 Feb 2011 10:43:56 +0100 >> From: Tsjerk Wassenaar <tsje...@gmail.com> >> Subject: Re: [gmx-users] Periodic Boundary Conditions g_mindist -pi >> To: Discussion list for GROMACS users <gmx-users@gromacs.org> >> Message-ID: >> <AANLkTinr05YyKV7rqzCSwEch=abxfur+adkenmxem...@mail.gmail.com> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> Hi Ifat, >> >> I guess this is a jump over the periodic boundaries. You should remove >> jumps from the trajectory (-pbc nojump) before running g_mindist -pi. >> >> Cheers, >> >> Tsjerk >> >> On Wed, Feb 16, 2011 at 10:19 AM, ifat shub <shubi...@gmail.com> wrote: >>> Hi, >>> >>> >>> >>> I am running a simulation on the complex 1aik.pdb in 310K. I wanted to >> see >>> if the complex is seeing its next periodic image, so I used the g_mindist >>> command with the -pi option. My command line was: >>> >>> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi >>> >>> The output (see below) was stable until ~344ps when there is a jump in >> the >>> max internal distance (third column) from ~6nm to ~22nm. After the jump >> the >>> numbers are reduced back to ~6nm and remained stable until the run is >>> completed at 1ns. >>> >>> Does anyone know how to explain this jump? Is this a real problem or just >> a >>> visualization artifact? Is there a way to avoid such jumps? >>> >>> >>> >>> Here is the mdp file I used: >>> >>> ------run.mdp------ >>> >>> integrator = md >>> >>> nsteps = 1000000 >>> >>> dt = 0.001 >>> >>> coulombtype = pme >>> >>> vdw-type = cut-off >>> >>> tcoupl = Berendsen >>> >>> tc-grps = protein non-protein >>> >>> tau-t = 0.1 0.1 >>> >>> ref-t = 310 310 >>> >>> nstxout = 100 >>> >>> nstvout = 0 >>> >>> nstxtcout = 100 >>> >>> nstenergy = 100 >>> >>> comm_mode = Linear ; Angular >>> >>> comm_grps = Protein >>> >>> xtc_grps = Protein >>> >>> energygrps = Protein >>> >>> ------------------ >>> >>> >>> >>> Thanks, >>> >>> Ifat >>> >>> >>> >>> The output: >>> >>> 343.7 10.813 5.924 16.445 16.445 16.445 >>> >>> 343.8 10.809 5.949 16.445 16.445 16.445 >>> >>> 343.9 10.804 5.959 16.445 16.445 16.445 >>> >>> 344 10.808 5.974 16.445 16.445 16.445 >>> >>> 344.1 0.18 21.982 16.445 16.445 16.445 >>> >>> 344.2 10.778 5.977 16.445 16.445 16.445 >>> >>> 344.3 10.768 5.996 16.445 16.445 16.445 >>> >>> 344.4 10.764 6.016 16.445 16.445 16.445 >>> >>> 344.5 10.722 6.029 16.445 16.445 16.445 >>> >>> 344.6 10.774 6.01 16.445 16.445 16.445 >>> >>> 344.7 0.174 21.984 16.445 16.445 16.445 >>> >>> 344.8 0.176 21.98 16.445 16.445 16.445 >>> >>> 344.9 0.17 22.002 16.445 16.445 16.445 >>> >>> 345 0.173 21.981 16.445 16.445 16.445 >>> >>> 345.1 0.191 21.954 16.445 16.445 16.445 >>> >>> 345.2 0.183 21.958 16.445 16.445 16.445 >>> >>> 345.3 0.181 22.012 16.445 16.445 16.445 >>> >>> 345.4 0.17 22.054 16.445 16.445 16.445 >>> >>> 345.5 0.168 22.054 16.445 16.445 16.445 >>> >>> 345.6 0.189 22.039 16.445 16.445 16.445 >>> >>> 345.7 0.171 22.007 16.445 16.445 16.445 >>> >>> 345.8 0.186 22.031 16.445 16.445 16.445 >>> >>> 345.9 0.171 22.077 16.445 16.445 16.445 >>> >>> 346 0.187 21.99 16.445 16.445 16.445 >>> >>> 346.1 0.173 21.984 16.445 16.445 16.445 >>> >>> 346.2 0.181 22.02 16.445 16.445 16.445 >>> >>> 346.3 10.82 5.984 16.445 16.445 16.445 >>> >>> 346.4 10.81 6.002 16.445 16.445 16.445 >>> >>> 346.5 10.819 6.008 16.445 16.445 16.445 >>> >>> 346.6 10.813 5.996 16.445 16.445 16.445 >>> >>> 346.7 10.781 6.006 16.445 16.445 16.445 >>> >>> 346.8 10.793 6.026 16.445 16.445 16.445 >>> >>> 346.9 10.745 5.985 16.445 16.445 16.445 >>> >>> 347 10.762 5.999 16.445 16.445 16.445 >>> >>> 347.1 10.781 5.984 16.445 16.445 16.445 >>> >>> 347.2 10.784 6.002 16.445 16.445 16.445 >>> >>> >>> >>> >>> >>> -- >>> gmx-users mailing list gmx-users@gromacs.org >>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>> Please search the archive at >>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >>> Please don't post (un)subscribe 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/Support/Mailing_Lists >>> >> >> >> >> -- >> Tsjerk A. Wassenaar, Ph.D. >> >> post-doctoral researcher >> Molecular Dynamics Group >> * Groningen Institute for Biomolecular Research and Biotechnology >> * Zernike Institute for Advanced Materials >> University of Groningen >> The Netherlands >> >> >> ------------------------------ >> >> -- >> gmx-users mailing list >> gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> >> End of gmx-users Digest, Vol 82, Issue 125 >> ****************************************** >> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://lists.gromacs.org/pipermail/gmx-users/attachments/20110216/daa11467/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Wed, 16 Feb 2011 23:00:32 +1100 > From: Mark Abraham <mark.abra...@anu.edu.au> > Subject: Re: [gmx-users] Re: Periodic Boundary Conditions g_mindist > -pi > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <4d5bbc60.5080...@anu.edu.au> > Content-Type: text/plain; charset="iso-8859-1" > > On 16/02/2011 10:30 PM, ifat shub wrote: >> >> Hi Tsjerk, >> Thank you for your reply. >> I am aware of the trajconv option but I wanted to know if there is a >> way to avoid these kind of jumps over the periodic boundaries during >> the mdrun and not post process? > > No. mdrun does not know in advance what your visualization requirements > are, and frankly there are better things to do with expensive compute > cluster time. Post-processing a small number of frames elsewhere is much > better use of resources. > > Mark > > >> message: 4 >> Date: Wed, 16 Feb 2011 11:19:14 +0200 >> From: ifat shub <shubi...@gmail.com <mailto:shubi...@gmail.com>> >> Subject: [gmx-users] Periodic Boundary Conditions g_mindist -pi >> To: gmx-users@gromacs.org <mailto:gmx-users@gromacs.org> >> Message-ID: >> <AANLkTi=sgjftmrf-0nvmzzogfs+xhyxv5u6ggfnhr...@mail.gmail.com >> <mailto:sgjftmrf-0nvmzzogfs%2bxhyxv5u6ggfnhr...@mail.gmail.com>> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Hi, >> >> >> >> I am running a simulation on the complex 1aik.pdb in 310K. I >> wanted to see >> if the complex is seeing its next periodic image, so I used the >> g_mindist >> command with the -pi option. My command line was: >> >> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi >> >> The output (see below) was stable until ~344ps when there is a >> jump in the >> max internal distance (third column) from ~6nm to ~22nm. After the >> jump the >> numbers are reduced back to ~6nm and remained stable until the run is >> completed at 1ns. >> >> Does anyone know how to explain this jump? Is this a real problem >> or just a >> visualization artifact? Is there a way to avoid such jumps? >> >> >> >> Here is the mdp file I used: >> >> ------run.mdp------ >> >> integrator = md >> >> nsteps = 1000000 >> >> dt = 0.001 >> >> coulombtype = pme >> >> vdw-type = cut-off >> >> tcoupl = Berendsen >> >> tc-grps = protein non-protein >> >> tau-t = 0.1 0.1 >> >> ref-t = 310 310 >> >> nstxout = 100 >> >> nstvout = 0 >> >> nstxtcout = 100 >> >> nstenergy = 100 >> >> comm_mode = Linear ; Angular >> >> comm_grps = Protein >> >> xtc_grps = Protein >> >> energygrps = Protein >> >> ------------------ >> >> >> >> Thanks, >> >> Ifat >> >> >> >> The output: >> >> 343.7 10.813 5.924 16.445 16.445 16.445 >> >> 343.8 10.809 5.949 16.445 16.445 16.445 >> >> 343.9 10.804 5.959 16.445 16.445 16.445 >> >> 344 10.808 5.974 16.445 16.445 16.445 >> >> 344.1 0.18 21.982 16.445 16.445 16.445 >> >> 344.2 10.778 5.977 16.445 16.445 16.445 >> >> 344.3 10.768 5.996 16.445 16.445 16.445 >> >> 344.4 10.764 6.016 16.445 16.445 16.445 >> >> 344.5 10.722 6.029 16.445 16.445 16.445 >> >> 344.6 10.774 6.01 16.445 16.445 16.445 >> >> 344.7 0.174 21.984 16.445 16.445 16.445 >> >> 344.8 0.176 21.98 16.445 16.445 16.445 >> >> 344.9 0.17 22.002 16.445 16.445 16.445 >> >> 345 0.173 21.981 16.445 16.445 16.445 >> >> 345.1 0.191 21.954 16.445 16.445 16.445 >> >> 345.2 0.183 21.958 16.445 16.445 16.445 >> >> 345.3 0.181 22.012 16.445 16.445 16.445 >> >> 345.4 0.17 22.054 16.445 16.445 16.445 >> >> 345.5 0.168 22.054 16.445 16.445 16.445 >> >> 345.6 0.189 22.039 16.445 16.445 16.445 >> >> 345.7 0.171 22.007 16.445 16.445 16.445 >> >> 345.8 0.186 22.031 16.445 16.445 16.445 >> >> 345.9 0.171 22.077 16.445 16.445 16.445 >> >> 346 0.187 21.99 16.445 16.445 16.445 >> >> 346.1 0.173 21.984 16.445 16.445 16.445 >> >> 346.2 0.181 22.02 16.445 16.445 16.445 >> >> 346.3 10.82 5.984 16.445 16.445 16.445 >> >> 346.4 10.81 6.002 16.445 16.445 16.445 >> >> 346.5 10.819 6.008 16.445 16.445 16.445 >> >> 346.6 10.813 5.996 16.445 16.445 16.445 >> >> 346.7 10.781 6.006 16.445 16.445 16.445 >> >> 346.8 10.793 6.026 16.445 16.445 16.445 >> >> 346.9 10.745 5.985 16.445 16.445 16.445 >> >> 347 10.762 5.999 16.445 16.445 16.445 >> >> 347.1 10.781 5.984 16.445 16.445 16.445 >> >> 347.2 10.784 6.002 16.445 16.445 16.445 >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> >> http://lists.gromacs.org/pipermail/gmx-users/attachments/20110216/8495d798/attachment-0001.html >> >> ------------------------------ >> >> Message: 5 >> Date: Wed, 16 Feb 2011 10:43:56 +0100 >> From: Tsjerk Wassenaar <tsje...@gmail.com <mailto:tsje...@gmail.com>> >> Subject: Re: [gmx-users] Periodic Boundary Conditions g_mindist -pi >> To: Discussion list for GROMACS users <gmx-users@gromacs.org >> <mailto:gmx-users@gromacs.org>> >> Message-ID: >> <AANLkTinr05YyKV7rqzCSwEch=abxfur+adkenmxem...@mail.gmail.com >> <mailto:abxfur%2badkenmxem...@mail.gmail.com>> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> Hi Ifat, >> >> I guess this is a jump over the periodic boundaries. You should remove >> jumps from the trajectory (-pbc nojump) before running g_mindist -pi. >> >> Cheers, >> >> Tsjerk >> >> On Wed, Feb 16, 2011 at 10:19 AM, ifat shub <shubi...@gmail.com >> <mailto:shubi...@gmail.com>> wrote: >>> Hi, >>> >>> >>> >>> I am running a simulation on the complex 1aik.pdb in 310K. I >> wanted to see >>> if the complex is seeing its next periodic image, so I used the >> g_mindist >>> command with the -pi option. My command line was: >>> >>> g_mindist -f run.xtc -s run.gro -n index.ndx -od tmp.xvg -pi >>> >>> The output (see below) was stable until ~344ps when there is a >> jump in the >>> max internal distance (third column) from ~6nm to ~22nm. After >> the jump the >>> numbers are reduced back to ~6nm and remained stable until the >> run is >>> completed at 1ns. >>> >>> Does anyone know how to explain this jump? Is this a real >> problem or just a >>> visualization artifact? Is there a way to avoid such jumps? >>> >>> >>> >>> Here is the mdp file I used: >>> >>> ------run.mdp------ >>> >>> integrator = md >>> >>> nsteps = 1000000 >>> >>> dt = 0.001 >>> >>> coulombtype = pme >>> >>> vdw-type = cut-off >>> >>> tcoupl = Berendsen >>> >>> tc-grps = protein non-protein >>> >>> tau-t = 0.1 0.1 >>> >>> ref-t = 310 310 >>> >>> nstxout = 100 >>> >>> nstvout = 0 >>> >>> nstxtcout = 100 >>> >>> nstenergy = 100 >>> >>> comm_mode = Linear ; Angular >>> >>> comm_grps = Protein >>> >>> xtc_grps = Protein >>> >>> energygrps = Protein >>> >>> ------------------ >>> >>> >>> >>> Thanks, >>> >>> Ifat >>> >>> >>> >>> The output: >>> >>> 343.7 10.813 5.924 16.445 16.445 16.445 >>> >>> 343.8 10.809 5.949 16.445 16.445 16.445 >>> >>> 343.9 10.804 5.959 16.445 16.445 16.445 >>> >>> 344 10.808 5.974 16.445 16.445 16.445 >>> >>> 344.1 0.18 21.982 16.445 16.445 16.445 >>> >>> 344.2 10.778 5.977 16.445 16.445 16.445 >>> >>> 344.3 10.768 5.996 16.445 16.445 16.445 >>> >>> 344.4 10.764 6.016 16.445 16.445 16.445 >>> >>> 344.5 10.722 6.029 16.445 16.445 16.445 >>> >>> 344.6 10.774 6.01 16.445 16.445 16.445 >>> >>> 344.7 0.174 21.984 16.445 16.445 16.445 >>> >>> 344.8 0.176 21.98 16.445 16.445 16.445 >>> >>> 344.9 0.17 22.002 16.445 16.445 16.445 >>> >>> 345 0.173 21.981 16.445 16.445 16.445 >>> >>> 345.1 0.191 21.954 16.445 16.445 16.445 >>> >>> 345.2 0.183 21.958 16.445 16.445 16.445 >>> >>> 345.3 0.181 22.012 16.445 16.445 16.445 >>> >>> 345.4 0.17 22.054 16.445 16.445 16.445 >>> >>> 345.5 0.168 22.054 16.445 16.445 16.445 >>> >>> 345.6 0.189 22.039 16.445 16.445 16.445 >>> >>> 345.7 0.171 22.007 16.445 16.445 16.445 >>> >>> 345.8 0.186 22.031 16.445 16.445 16.445 >>> >>> 345.9 0.171 22.077 16.445 16.445 16.445 >>> >>> 346 0.187 21.99 16.445 16.445 16.445 >>> >>> 346.1 0.173 21.984 16.445 16.445 16.445 >>> >>> 346.2 0.181 22.02 16.445 16.445 16.445 >>> >>> 346.3 10.82 5.984 16.445 16.445 16.445 >>> >>> 346.4 10.81 6.002 16.445 16.445 16.445 >>> >>> 346.5 10.819 6.008 16.445 16.445 16.445 >>> >>> 346.6 10.813 5.996 16.445 16.445 16.445 >>> >>> 346.7 10.781 6.006 16.445 16.445 16.445 >>> >>> 346.8 10.793 6.026 16.445 16.445 16.445 >>> >>> 346.9 10.745 5.985 16.445 16.445 16.445 >>> >>> 347 10.762 5.999 16.445 16.445 16.445 >>> >>> 347.1 10.781 5.984 16.445 16.445 16.445 >>> >>> 347.2 10.784 6.002 16.445 16.445 16.445 >>> >>> >>> >>> >>> >>> -- >>> gmx-users mailing list gmx-users@gromacs.org >> <mailto:gmx-users@gromacs.org> >>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>> Please search the archive at >>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >>> Please don't post (un)subscribe requests to the list. Use the >>> www interface or send it to gmx-users-requ...@gromacs.org >> <mailto:gmx-users-requ...@gromacs.org>. >>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >> >> >> >> -- >> Tsjerk A. Wassenaar, Ph.D. >> >> post-doctoral researcher >> Molecular Dynamics Group >> * Groningen Institute for Biomolecular Research and Biotechnology >> * Zernike Institute for Advanced Materials >> University of Groningen >> The Netherlands >> >> >> ------------------------------ >> >> -- >> gmx-users mailing list >> gmx-users@gromacs.org <mailto:gmx-users@gromacs.org> >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> >> End of gmx-users Digest, Vol 82, Issue 125 >> ****************************************** >> >> > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://lists.gromacs.org/pipermail/gmx-users/attachments/20110216/1ab1794a/attachment.html > > ------------------------------ > > -- > gmx-users mailing list > gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > End of gmx-users Digest, Vol 82, Issue 127 > ****************************************** -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe 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/Support/Mailing_Lists