Dear Sonali, The problem may happen with you, because you had not given the proper pressure constraint to protein while running MD simulations. Please again check your Parameter file once.
On Wed, Mar 31, 2010 at 1:24 PM, Mark Abraham <[email protected]>wrote: > On 31/03/2010 5:48 PM, sonali dhindwal wrote: > >> Hello All, >> I have done one MD similation for 1 ns for my protein, having two >> ligands and one metal ion with GROMOS96 43a1 force field and >> dodecahedron box as tge unit cell. >> After simulation when i checked RMSD, it is increasing till 1ns and >> observing the .gro file in VMD, I have seen that, my protein structre is >> very much distorted, intialy it had tim barell topolgy with 8 beeta >> sheets and 8 alpha sheets,,now only 7 sheets are remaing,one became >> coiled strucutre. What could b the possible reason ? >> > > There are many possible reasons, chief among them an inappropriate model > physics. With no idea what your metal ion is, how you've built your topology > and what ensemble you've used, we can't have any better ideas for you. :-) > > Mark > -- > gmx-users mailing list [email protected] > http://lists.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 > -- Prajwal Nandekar M.S.(Pharm) Pharmacoinformatics Department of Pharmacoinformatics NIPER Mohali Punjab Mob. 09780741228
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