Thank you, Charles. I will try that and get back if any other
questions will arise.
Vitaly
On Sat, Mar 3, 2012 at 09:39, Charles Schwieters wrote:
>
> Hello Vitaly--
>
>>
>> I am assembling a structure of a homopentamer using XPLOR-NIH. There
>> are several ambiguous distance restraints that I w
Dear Charles,
I have two non-related questions:
1. Is there a way to write the energies in the PDB file at the
intermediate stages? PDBTool.write() seems to produce the coordinate
files only.
2. Could you please clarify the "constraints interaction"
(http://nmr.cit.nih.gov/xplor-nih/xplorMan/nod
Dear Charles,
Recently I have tested the water refinement script (Xplor-NIH 2.31).
The run completed fine, but upon inspection I noticed the aromatic
side chains had their planarity distorted. For example, CG-CD-CE-CZ
dihedral in Phe side chain was 4.8 degrees, the ring adopting a chair
conformati
