Re: [gmx-users] Re: frame

well, you basically just did it… 20ns is 20,000ps. so trjconv -dump 19532 -s xxx -f xxx -- Dipl. Phys. Johannes Wagner PhD Student, MBM Group Klaus Tschira Lab (KTL) Max Planck Partner Institut for Computational Biology (PICB) 320 YueYang Road 200031 Shanghai, China phone: +86-21-54920475

Re: [gmx-users] gmx 4.6.2 segementation fault (core dump)

3.97160e+03 -3.08139e+05 Kinetic En. Total EnergyTemperature Pressure (bar) 6.80836e+04 -2.40055e+052.99864e+02 -1.42021e+02 thats basically it. not much information, hence my email here in this list… cheers, Johannes -- Dipl. Phys. Johannes Wagner PhD Student, MBM Group

Re: [gmx-users] frame

better to convert ur frames in a time (ps) and use trjconv -dump to write out the frame. -- Dipl. Phys. Johannes Wagner PhD Student, MBM Group Klaus Tschira Lab (KTL) Max Planck Partner Institut for Computational Biology (PICB) 320 YueYang Road 200031 Shanghai, China phone: +86-21-54920475

[gmx-users] gmx 4.6.2 segementation fault (core dump)

Hi there, trying to set up gmx-4.6.2, compiled with cuda 5.0.35 and gcc 4.7.2 on fedora linux, but it only gives me a "segementation fault (core dump)" on mdrun startup. Same compiling options on gmx 4.6.1 gives me a running mdrun. Did anyone encounter the same problem? Thanks, Johannes -- gm