| Name | Date | Size | #Lines | LOC | ||
|---|---|---|---|---|---|---|
| .. | 07-May-2005 | - | ||||
| README | H A D | 07-May-2005 | 523 | 20 | 10 | |
| UA_butane.conf | H A D | 07-May-2005 | 885 | 57 | 39 | |
| UA_butane.dhmc.conf | H A D | 07-May-2005 | 1 KiB | 60 | 38 | |
| UA_butane.hmc.conf | H A D | 07-May-2005 | 1.1 KiB | 58 | 34 | |
| UA_butane.lf.conf | H A D | 07-May-2005 | 949 | 58 | 39 | |
| UA_butane.par | H A D | 07-May-2005 | 1.8 KiB | 76 | 61 | |
| UA_butane.psf | H A D | 07-May-2005 | 926 | 42 | 27 | |
| angleSetDHMC | H A D | 07-May-2005 | 25 | 1 | 1 | |
| cleanOutput.bash | H A D | 03-May-2022 | 91 | 3 | 1 | |
| procDihedralFile.awk | H A D | 03-May-2022 | 382 | 18 | 7 | |
| runButaneResults.sh | H A D | 03-May-2022 | 2.2 KiB | 52 | 18 | |
| runButaneTests.sh | H A D | 03-May-2022 | 6.7 KiB | 157 | 80 |
README
1Last Updated Apr 2005 - Author 2005 2 3Information about the files for UA_butane 4 5Equillibration - 6 7The initial pdb is at (or near) the known global minima. No equilibration performed 8 9Config Files - 10 11For UA_butane the values in the par files are documented with respect to their source 12 13For UA_butane Electrostatics (Coulomb) are NOT used 14 15Additional Scripts - 16 17runButaneTests.sh allows a user to run multiple config files with varied parameters 18 19runButaneResults.sh calculates the average dihedral energy from the outputs 20