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Hello Kathryn-- > > > > 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. > > > What platform again? This should be a platform-independent problem. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk0PpMAACgkQPK2zrJwS/laBjACdHEINz/ocnwFvDqeJJ2n23v1/ h4IAn2Oj27PZFzmvGXnbc0ahfJy+62rC =vAwE -----END PGP SIGNATURE-----
