What platform again?
----- Mensaje original ----- > Send Xplor-nih mailing list submissions to > xplor-nih at nmr.cit.nih.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih > or, via email, send a message with subject or body 'help' to > xplor-nih-request at nmr.cit.nih.gov > > You can reach the person managing the list at > xplor-nih-owner at nmr.cit.nih.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Xplor-nih digest..." > > > Today's Topics: > > 1. (no subject) (Daniel Schaal) > 2. Re: (no subject) (Charles at Schwieters.org) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 20 Dec 2010 16:39:37 +0100 > From: "Daniel Schaal" <spqrtitus at gmx.de> > Subject: [Xplor-nih] (no subject) > To: xplor-nih at nmr.cit.nih.gov > Message-ID: <20101220153937.29640 at gmx.net> > Content-Type: text/plain; charset="utf-8" > > Hi all, > > > i try to run simulated annealing with a n- and c-terminal protected > peptide. > I managed to get the .psf file but the template generation is aborting > with the following error. > > > %CODIMP-ERR: missing improper parameters %%%%%%%%%%%%%%%%%%%%% > improper energy constant missing. > target improper value missing. > periodicity missing. > ATOM1: SEGId=" ", RESId="143 ", NAME="HA1 ", CHEMical="HA " > ATOM2: SEGId=" ", RESId="143 ", NAME="HA2 ", CHEMical="HA " > ATOM3: SEGId=" ", RESId="143 ", NAME="C ", CHEMical="C " > ATOM4: SEGId=" ", RESId="143 ", NAME="HA3 ", CHEMical="HA " > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %CODIMP-ERR: program will be aborted. > > So i guess these data are missing in some file. > This is the ACE group. I did see it listed in the protein.top file, so > why do the parameter miss ? > > > Cheers > -- > GRATIS! Movie-FLAT mit ?ber 300 Videos. > Jetzt freischalten unter http://portal.gmx.net/de/go/maxdome > > > ------------------------------ > > Message: 2 > Date: Mon, 20 Dec 2010 10:56:58 -0500 > From: Charles at Schwieters.org > Subject: Re: [Xplor-nih] (no subject) > To: Daniel Schaal <spqrtitus at gmx.de> > Cc: xplor-nih at nmr.cit.nih.gov > Message-ID: <E1PUi6c-0003AT-Ua at tan.cit.nih.gov> > > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hello Daniel-- > > > > > i try to run simulated annealing with a n- and c-terminal protected > > peptide. > > I managed to get the .psf file but the template generation is > > aborting > > with the following error. > > > > > > %CODIMP-ERR: missing improper parameters %%%%%%%%%%%%%%%%%%%%% > > improper energy constant missing. > > target improper value missing. > > periodicity missing. > > ATOM1: SEGId=" ", RESId="143 ", NAME="HA1 ", CHEMical="HA " > > ATOM2: SEGId=" ", RESId="143 ", NAME="HA2 ", CHEMical="HA " > > ATOM3: SEGId=" ", RESId="143 ", NAME="C ", CHEMical="C " > > ATOM4: SEGId=" ", RESId="143 ", NAME="HA3 ", CHEMical="HA " > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %CODIMP-ERR: program will be aborted. > > > > So i guess these data are missing in some file. > > This is the ACE group. I did see it listed in the protein.top file, > > so > > why do the parameter miss ? > > are you using toppar/protein.par for the parameters? The parameters > for > this improper is defined in that file. > > best regards-- > Charles > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.10 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.9 > <http://mailcrypt.sourceforge.net/> > > iEYEARECAAYFAk0PfMoACgkQPK2zrJwS/lbVCACfTHxVeqm95tHpiavMd6ZSgapu > Rd8An1CTJwFDlgLrT5X1Y7aymJb76Bgl > =CRxy > -----END PGP SIGNATURE----- > > > ------------------------------ > > _______________________________________________ > Xplor-nih mailing list > Xplor-nih at nmr.cit.nih.gov > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih > > > End of Xplor-nih Digest, Vol 94, Issue 4 > ****************************************
