[gmx-users] Iusses while converting a POPE pdb with pdb2gmx and ff charmm27

Dear gromacs users, I constructed a small *.pdb file comprised of only lipids (POPE bilayer). If I try to convert this pdb file with pdb2gmx (gromacs 4.5.4) and the included charmm27 forcefield, I get warnings for "missing hydrogen atoms" and "Long Bond" warnings. In other threads, the lipid

[gmx-users] Comparing single with double precision runs

support, Kalavera -- Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http

Re: [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0 SOLVED !

Dear Gromacs user, my intel compiler issue got solved with a combination off autoconfiger and cmake. In a first step, I used autoconfigure for FFTW-3.2.2 and solved my compilation/segfault problems for gromacs-4.5.4 with cmake: ##For FFTW compilation ## ./configure --enable-threads --enable-f

Re: [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0

Hi, I recompiled gromacs 4.5.4 and fftw3.2.2 with the newest version off the intel compiler suit 12.0.2, still leading to segmentation faults. As suggested, I tried lots of combinations of different forcefields, water types and *.pdb's. Non of them was successful, so my segmentation fault is repro

[gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0

Dear GMX-users, in a first trial, I successfully managed to compile gromacs 4.5.4 and fftw 3.2.2 by following the installation instructions on the gromacs main page. For these compilation, I did not specify the CC CXX or F77 (Compilation was accomplished by GNU compiler 4.5). I was forced to use -