----- Original Message ----- From: Wu Rongqin <ph...@nus.edu.sg> Date: Friday, March 19, 2010 16:10 Subject: 答复: [gmx-users] compile problem on Centos X86_64 with gcc44 and fftw2 To: jalem...@vt.edu, Discussion list for GROMACS users <gmx-users@gromacs.org>, Discussion list for GROMACS users <gmx-users@gromacs.org>
<font style="font-style: normal; font-weight: normal; background-color: rgb(245, 248, 240); font-size: 14px;">> </font>´ð¸´: [gmx-users] compile problem on Centos X86_64 with gcc44 and fftw2 ----------------------------------------------------------- | > Dear Dr. Justin, > > I also followed your tutorial "Lysozyme in Water" on website. > However, on the energy miminization step, I cannot reproduce your results. > The minimization stopped at 61 steps. However, Sometimes it might stop at 760 steps. > I do not why gromacs cannot reproduce. A problem from compile? EM should be quite reproducible. You're probably not reproducing the same calculation. Mark -- 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/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/mailing_lists/users.php
