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Hello Lizhe-- > I have one question about merging two Xplor-NIH scrpts. > > I have two scripts, script A for energy minimization and script B for MD. > > So the outcome will be got in this way: > > script A-------->script B-----------> outcome PDB > > Then I try to merge them together, adding B at the end of A ( simply copy and > paste, deleting some overlapping things ). Outcome PDB will be got directly > from a merged script: > > merged script----------->outcome PDB > > However, this PDB is a little different from the previous outcome PDB ( RMSD > between them is not zero ). So is this quite normal, or is there sth wrong > with > the merging? BTW, the random seeds used in MD of are identical. > Between scripts A and B you are storing coordinate information in a PDB file. This file stores the coordinates with a precision much smaller than that in computer memory- when the structure is loaded back in, the extra digits in memory are effectively set to zero, so that you get a small (or large!) difference in the result. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkrotWQACgkQPK2zrJwS/lYzhACfaDmBJckbxUPFUwP9ZI/v7XmX 5z0An3qBSltpFOiSeaD9h/1YfJ+LpcYd =cppw -----END PGP SIGNATURE-----
