Jiang ran wrote: > Hello Everybody, > I just red the email of mister Semen and I indeed found a bug in the > pull code. I allready checked it together with my professor and > could duplicate both error and prove solution. > In the code md.c in the funtion : > > pull(&pulldata,state->x,f,force_vir,state->box, > top,inputrec->delta_t,step,t, > mdatoms,START(nsb),HOMENR(nsb),cr); > > The integer parameter is step incorrect incase of continuation of > the run, step has to be equal to step_rel instead of step. Otherwise > the following equation in pull.c is not correct: > In do_afm(); > > for(m=0;m<DIM;m++) > pull->grp[i].spring[m] = pull->grp[i].AfmInit[m] + > pull->ref.x_unc[m] + > pull->grp[i].AfmVec[m]*pull->grp[i].AfmRate*step*dt; > > As pull->grp[i].AfmInit[m] is reset, step isn't. In case of > resubmitting the occurring error scales with rate and the length of > the run. The same error in the constraint part in pull.c. > > I reported the bug at: > http://www.pku.edu.cn/ehomepage.htm > > greetings, > > Jiang,
OK that looks useful, please submit a bugzilla (link from GROMACS homepage) so the development crew know where to find it when they have time to fix it. Mark _______________________________________________ gmx-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! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
