[phenixbb] Ordered solvent DOD
yjcho at brandeis.edu
Wed Jun 6 15:56:07 PDT 2012
I meant building DOD not by name only for refining neutron data.
2012. 6. 6. 오후 6:35에 "Pavel Afonine" <pafonine at lbl.gov>님이 작성:
> Hi Young-Jin ,
> When you add waters by ordered solvent option, is it possible putting DOD
>> for neutron data?
> do you mean you want them to have residue id called DOD? If so then
> should do it.
> I added normal waters and changed them to DOD by using ReadySet.
> No sure I understand this...
> But wondering if I want to go further refinement with ordered_solvent on,
>> how can I keep adding DOD rather than HOH. Otherwise, do I have to change
>> again by using REadySet?
>> I also tried to change resid name as DOD but didn't help me.
> Can't you just change resname HOH to DOD using your favorite text editor?
> However, if you actually want to build deuteriums to water's oxygens then
> it's completely different story, but from your email I understood you are
> not doing this.
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