Thanks. Both suggestions are valuable. Now I use molProbity to add hydrogens.
Qinhong Yu The Ames Lab Department of Chemistry University of California, Davis From: Charles Schwieters Date: 2016-06-14 06:20 To: Val Yu CC: xplor-nih Subject: Re: [Xplor-nih] Ways to add hydrogen to crystal structure and suitable for Xplor-NIH calculation Hello Qinhong-- > > I have tried a lot of server and software to do this. However, the naming of > hydrogen always doesn't fit Xplor-NIH. Is there any way to add hydrogen to > crystal structure so that it can be used as a starting structure? > Certainly. Just calling import regularize regularize.addUnknownAtoms_new() after loading psf and coordinates should do the trick. best regards-- Charles
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