[gmx-users] question on pulling 2 groups in afm run

Linchen Gong glc02 at mails.tsinghua.edu.cn
Thu May 11 09:43:58 CEST 2006


Dear gromacs users,
    I met a problem on pulling 2 groups in a afm pulling run. When mdrun processes input file, error messages such as "unknown left-hand : group_2" appear for group_2, afm_rate2, afm_k2, afm_dir2 and afm_init2. However, pulling one group is OK.
    My pull.ppa is
    verbose = yes
    runtype = afm
    group_1 = a_TER1
    group_2 = a_TER2
    pulldim = N N Y
    afm_rate1 = 0.01
    afm_rate2 = 0.01
    afm_k1    = 1000
    afm_k2    = 1000
    afm_dir1  = 0 0 1
    afm_dir2  = 0 0 1
    afm_init1 = 13.639 3.264 4.486
    afm_init2 = 14.221 3.873 2.790
    The group definition in pull.ndx is
    [ a_TER1 ]
       1136
    [ a_TER2 ]
       2425
    Could anyone tell me what's wrong here? Thanks a lot 
    Best
regards

                                                                                        Linchen Gong
                                                                                      





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