Hi Nithyanan, How did you preprocess the trajectory? Did you cluster and/or make everything whole?
By the way, 50 ns is probably too short for a protein of that size. It will probably still be relaxing and the eigenvectors will be those of the relaxation. Cheers, Tsjerk On Fri, Dec 18, 2015 at 8:34 PM, Nithyanan Annamalai <[email protected]> wrote: > Dear GROMACS users, > > I have performed 50ns MD for 567 aa monomer protein using gromos53a6 ff in > explicit water in the cubic box with 2fs time step. > > I have used g_covar and g_anaeig to perform Principal Component Analysis/ > Essential Dynamics analysis. > > > But when I view the animation of the trajectory it, the movement of the > protein looks weird. > > Can anyone please help to explain to me what I can do to get the right > trajectory? > > Link for eigenvalue file: > > > > https://drive.google.com/file/d/0B2PnnS1LZvokVS10N0dDTXFWRGM/view?usp=sharing > > I have used the following command line to extract the results: > > > g_anaeig -f ../../md_0_1.xtc -s ../../md_0_1.tpr -n ../../index.ndx -v > ../../phac_monomer_50ns_wild_Protein_eigenvec.trr -eig > ../../phac_monomer_50ns_wild_Protein_eigenval.xvg -filt mono_wild_filt1.pdb > -rmsf mono_wild_PC1_eigrmsf.xvg -first 1 -last 1 -skip 100 > > pdb file link: > > > https://drive.google.com/file/d/0B2PnnS1LZvokbzdqN1VvVWtxUU0/view?usp=sharing > > g_anaeig -f ../../md_0_1.xtc -s ../../md_0_1.tpr -n ../../index.ndx -v > ../../phac_monomer_50ns_wild_Protein_eigenvec.trr -eig > ../../phac_monomer_50ns_wild_Protein_eigenval.xvg -extr > mono_wild_extreme1.pdb -first 1 -last 1 -nframes 50 > > pdb file link: > > https://drive.google.com/file/d/0B2PnnS1LZvokSE5OMUZLbGl4MDA/view?usp=sharing > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Tsjerk A. Wassenaar, Ph.D. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
