Libraries¶
New libraries should be included in the lib folder and listed in the yaml file DEERPREdict/lib/libraries.yml.
The currently available libraries are the 175 K and 298 K 1-Oxyl-2,2,5,5-tetramethylpyrroline-3-methyl methanethiosulfonate (MTSSL) libraries developed by Yevhen Polyhach, Enrica Bordignon and Gunnar Jeschke (DOI 10.1039/C0CP01865A) and implemented in MMM (DOI 10.1002/pro.3269).
| name | coordinates | reference |
|---|---|---|
| MTSSL 175K X1X2 | MTSSL_175K_X1X2_46.txt | DOI 10.1039/C0CP01865A |
| MTSSL 175K CASD | MTSSL_175K_CaSd_216.txt | DOI 10.1039/C0CP01865A |
| MTSSL 298K UFF r1 CASD | R1A_298K_UFF_216_r1_CASD.txt | DOI 10.1002/pro.3269 |
| MTSSL 298K UFF r2 CASD | R1A_298K_UFF_216_r2_CASD.txt | DOI 10.1002/pro.3269 |
| MTSSL 298K UFF r3 CASD | R1A_298K_UFF_216_r3_CASD.txt | DOI 10.1002/pro.3269 |
| MTSSL 298K UFF r4 CASD | R1A_298K_UFF_216_r4_CASD.txt | DOI 10.1002/pro.3269 |
| MTSSL 298K UFF r5 CASD | R1A_298K_UFF_216_r5_CASD.txt | DOI 10.1002/pro.3269 |
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