Residue table appeared grey and cannot be edited

From NWChem

Viewed 2238 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 8
Posts 20
Dear all,

What can I do if the residue table appear to be gray and cannot be edited?

I tried to reinstall ECCE and checked all possible ways but out of luck.



Gets Around
Threads 2
Posts 82
Hi Alvyn,

Is this already a residue-based system (such as you read it in from a PDB file)? If not and you just built it from scratch or imported it from another file format such as XYZ then you'll need to tell ECCE you want to make it residue-based. The Build->Make into Residue-Based System is precisely for this and then you should be able to edit the Residue table.

I'm also seeing that even after using this option it still doesn't enable the "Residue Table" item in the Tools menu. I figured out that if I wrote the system out to a .pdb file then it would recognize it even without importing it again. Hopefully one or the other of these hints help.

If not and you definitely have a residue based system, I'll have you email me the .pdb file for it so I can try to reproduce the problem. I will PM you you my email address.

Best regards,

Clicked A Few Times
Threads 8
Posts 20
Hi Gary,

Just to update what I have done here.

I can now do NWChem calculation firstly, RHF geometry in 6-31G* basis. Secondly using the same geometry, doing RESP. In the first step, I realized that if I finished building the molecule, save and restart builder, the atom name will be set and the name has to be four characters long, otherwise the name will be jammed.
After doing RESP, I can assign the charges to the molecule.
I was wondering if I can edit the residue name in this view, but it doesn't work. The residue name "UNK" in the box in the residue table is editable, but the edit is lost when I restart the builder. There is an alternative, which is to write the structure into either frg or sgm with the option given in the residue table. After this, I can manually edit the file written outside ECCE.

Forum >> ECCE: Extensible Computational Chemistry Environment >> General ECCE Topics

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC