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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-----
