> Hi Dr. Lecomte, Thanks for your email.
The "raw" DELPHIC torsions code you're trying to use has been deprecated, in favor of using fitted Gaussians. To use the "raw" DELPHIC torsions, you'll need to change all your RAMA commands to XRAM. This includes every call to RAMA inside of the setup_longrange_4D_new.tbl script. Sorry for the incompatability--we're still cleaning up all the old code and examples. Note that you're almost certainly better off using the stuff in databases/torsions_gaussians or databases/torsions_quarts, since those approaches give *much* smoother forces on the atoms. See J Magn Resn 146 (2): 249-254 Oct 2000 . Please let us know if you find any more problems! --John Kuszewski > John-- > > maybe you could better deal with this one. > > Charles > > ------- Start of forwarded message ------- > >From schwitrs Wed Jun 19 21:08:26 2002 > Envelope-to: schwitrs@localhost > Delivery-date: Wed, 19 Jun 2002 21:08:26 -0400 > X-Sender: [email protected] > Date: Wed, 19 Jun 2002 20:58:51 -0400 > X-PH: [email protected] > To: [email protected] > From: Juliette Lecomte <[email protected]> > Subject: a question about xplor-nih > Content-Type: text/plain; charset="us-ascii"; format=flowed > > Dear Dr. Schwieters, > > I am interested in using the xplor-nih.1.2.1 for its database > capabilities. I have downloaded the software and started calculations with > a small protein. I am running into a problem, and I was wondering if you > could help. > > When executing setup_longrange_4D_new.tbl, I get the following error > message in the identification of the > nonturn_nonturn_nonturningap_phi_psi_phi_psi_p4: > The N-end residue is understood but in the second pass, once atoms need to > be assigned, only four atoms are recognized. After these four, the prompts > returns to "RAMA" from "SELRPN". From then on, the (segid ... etc.) > command part of the assignment is not recognized and the program bombs > because of the large number of parsing errors. I have looked for > extraneous "end" commands etc, but have found nothing that seems > inappropriate. Different protein sequences bomb at the same stage of the > setup. > > Have you come across this problem? I would be grateful for any help that > you might provide. > > Kind regards, > > Juliette Lecomte > ------- End of forwarded message ------- > > -- > Charles Schwieters email: [email protected] > www: http://schwieters.org/cds > phone: (301) 402-4914 FAX: (301) 402-2867 -- Dr John Kuszewski 301-594-5831 (voice) 301-402-2867 (fax) [email protected] -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20020625/988eff46/attachment.htm
