Quoting jayant james <[email protected]>: > Hi! > I recently installed GROMACS 4.0 and in the md.log file (pasted below) I > found the "writing check point........" statement. This was not there in > the previous versions of GROMACS. Is this to be expected or is this an > indication that some thing is going wrong?
This is a new feature in Gromacs 4.0; see the release notes: http://www.gromacs.org/content/view/181/132/ -Justin > Thanks > JJ > Writing checkpoint, step 58060 at Thu Feb 12 09:09:31 2009 > > Writing checkpoint, step 59140 at Thu Feb 12 09:24:32 2009 > > Step Time Lambda > 60000 60.00000 0.00000 > > Writing checkpoint, step 60000 at Thu Feb 12 09:36:31 2009 > > Energies (kJ/mol) > G96Bond G96Angle Proper Dih. Improper Dih. LJ-14 > 5.97995e+03 7.39308e+03 3.31574e+03 2.12446e+03 1.21354e+03 > "md.log" 634L, 23758C 550,0-1 > 87% > > > > -- > Jayasundar Jayant James > > www.chick.com/reading/tracts/0096/0096_01.asp) > ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [email protected] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list [email protected] http://www.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
