[gmx-users] Had anybody modied the source code of gromacs

聂雪川 niexuechuan at 163.com
Mon Apr 19 07:58:00 CEST 2010

Hello gmx-users,
    I just have one question about  modifing the source code of gromacs4.0.7.For I want to control the motion of one certain atom (e.g. atom 200).I added some codes like "if(n==my_atom)xprime[n][d]   = x[n][d]+...;"  in the functionstatic void do_update_md() of the file gromacs-4.0.7\src\mdlib\update.c.But when I run it Parallel (mpi run),I find that the atom serial number n isn't the real atom serial number n on each CPU.So the code "if(n==my_atom)" is futile.How can I achieve it.
                                                              Thank your.
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