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6 Jan 2021: a symbolic link to the file's new location and leaving all other files untouched.

6 Jan 2021: In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>,

For an example that is working look at newtip.f90. If you need to add a new potential, here are the steps you need to do:. ... See INERTIANTIP in newtip.f90 as an example. Edit subroutine COMPUTEINERTIA to add the call to your new inertia routine.

6 Jan 2021: DUMPINT 100 RESTORE GMIN.dump STEPS 15000 SAVE 100. The number of steps in the new data file should always be greater than in the original. ... In the new format, there is an extra line in the dump file which details the number of structures saved in the

New backup system. I want to buy a new backup server with about 6Tb of space, move the backups onto that, and make them user-accessible. ... New archive system. The other two old backup servers would immediately be free for reuse.

24663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> $$$$$$ New timer profile $$$$$ List time 0.00959 Other: 0.00000 Electrostatic & VDW 0.00004 Other: 0.00000 Nonbond force 0.01572

6 Jan 2021: 1 2. New Terms in GMIN. Two new terms have been included for use with the implicit membrane.

However, when you have the path.info file(s) from OPTIM you may not want to use them to start a new database -- instead, you can add them (one at a ... Systematically increasing the number of connections per minimum. Starting from an existing KTN, with

6 Jan 2021: odata.<n> -- OPTIM input file. odata.new.<n> -- files generated by OPTIM for restarting from that point (non-CHARMM varieties of OPTIM).

6 Jan 2021: Aux basis: aTZ Basis type as indicated. New mid-bond set used: 3s3p3d2f1g.