2012. 6. 6. 오후 6:35에 "Pavel Afonine" <pafonine@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

ordered_solvent.output_residue_name=DOD

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.

Pavel

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