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Hello Hongyan-- > For comparison reason, I would like to run grid_search.inp to get Da > and Rh. I have used several softwares to estimate Da and Rh for a same > set of pdb and rdc data. From Module, I got Aa=-6.31, Rh=0.313, and > from calcTensor.py and got Da=-8.16, Rh=0.314. I have managed to get > grid_search.inp run smoothly, but I am not sure if I set parameters > correctly. I would like to set initial Da=-8.16 and variy it -15 in a > step 0f 0.5 and Rh=0.31 variy it in a step of 0.02 to 0.41. The > attached is the script, could you please to go through it? I'd say that there's really no need to use grid_search.inp in addition to calcTensor.py, but looking at your script, I think you might want to leave the values of $da, and $rhom alone (i.e. leave them at - -30, and 0, respectively). > > By the way, I wonder if water refinement has been done in either anneal.py or > refine.py? seem not! > That protocol has not been finished- other projects keep getting priority, and I'm not 100% certain that it's necessary. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFGAExsPK2zrJwS/lYRAntVAKCE1dcTLAVbBtlV3UqT5DnAWPdZWQCfUP+I 79tTKNs6tfQdFK1eGkk0x2A= =X3kB -----END PGP SIGNATURE-----
