On 18/11/2011 3:11 AM, Ehud Schreiber wrote:
Hi,
I have recently studied the hydrogen database format of .hdb files
(page 118, section 5.6.4 in the manual version 4.5.4). I would like to
make a few remarks that, if correct, may need addressing.
1)Method 3 of adding the hydrogens, that of tw
Most of the issues should wash out after energy minimization anyway, so
I wouldn't care about bond angles too much. Just remember: the topology
controls the geometry not the hydrogen database. Yes the hdb file format
isn't too intuitive but after awhile I figured it out. Here some examples
of hy
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