[gmx-users] Problems with AFM pulling
lvcp at ustc.edu
Tue Apr 18 10:12:35 CEST 2006
I am trying to simulate the pulling process of a protein by Gromacs 3.2.0. However, when executing the command "mdrun -v -s pull.mdp -o pull_1.tpr -c afterpull -pi pull.ppa -pn pull.ndx", the program only back off the pullout.ppa and pull.pdo with no computing done. I don't know what's the reason. Is there some problem with my pull.ppa file? Content of the file is: verbose = no runtype = afm group_1 = Pull_C reference_group = Pull_N reftype = com pull_dim = N N Y
afm_rate1 = 0.001 afm_k1 = 1000 afm_dir1 = 0.0 0.0 1.0 afm_init1 = 0.0 0.0 0.0 Thanks for any message.
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