Search

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.

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>,

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

Please notify me if you find errors or new commands to add to this list (total length under 65 characters).

The next step would be to simply merge the two pdb files such that the new pdb file contains information about only two strands which we are interested in. ... Paste these two parts one after the other into a new pdb file TGmismatch.pdb.

To keep things organised, create a new directory in your current working directory (e.g FE_<THRESH>_<TEMP>) and copy the relevant output from the free energy calculation there. ... To construct the free energy disconnectivity graph you will need a new

Then someone's going to have fftw2 loaded and forget about it, and suddenly find they can't load a new compiler. ... A few months later I tried a variant of this by installing the new 64-bit cluster tardis without 32-bit Portland modules.

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

Can be very useful for visualizing your system and for rapidly implementing and testing new ideas. ... rough outline of the subroutines that need to be changed to add a new model to GMIN.

6 Jan 2021: 5.5-dev. Branched from trunk on the 25-Mar-10. New program: res2disp added. ... Kernel integrals constructed in CamCASP. New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al.

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