--------------------------- * Welcome to R.E.D. III * RESP ESP charge Derive http://q4md-forcefieldtools.org/RED/ CHARGE TYPE = RESP-A1 --------------------------- ========================================================================== ==================== Single molecule ============================ The molecule TITLE is "Dimethylalanine-dipeptide" The TOTAL CHARGE value of the molecule is "0" The SPIN MULTIPLICITY value of the molecule is "1" ========================================================================== * Selected optimization output * GAUSSIAN Optimization OUTPUT looks nice ! * 1 conformation(s) selected * WARNING: A 2nd column of atom names is detected This 2nd column will be used in the PDB (& Tripos) file(s) * Selected three atom based re-orientation(s) * 1 re-orientation(s): 5 18 19 * Selected QM Software * GAUSSIAN * Software checking * g98 [ OK ] resp [ OK ] MEP(s) is/are being computed for molecule 1 ... [ OK ] See the file(s) "JOB2-gau_m1-1-(X).log" The RESP-A1 charges are being derived for molecule 1 ... [ OK ] See the "punch2_m1" file(s) The following Tripos Mol2 file(s) has/have been created. Mol_m1-o1.mol2 Execution time: 0 h 2 m 51 s *********************************************************************** R.E.D. I was developed at the "Faculte de Pharmacie" in Amiens by: A. Pigache (1), P. Cieplak (2) & F.-Y. Dupradeau (1) R.E.D. II was developed in Prof. D.A. Case's laboratory by: T. Zaffran (1,3), P. Cieplak (2) & F.-Y. Dupradeau (1,3) R.E.D. III development was initiated in Prof. D.A. Case's laboratory & finalized at the "Faculte de Pharmacie" in Amiens by: N. Grivel (1,3), P. Cieplak (4) & F.-Y. Dupradeau (1,3) R.E.D. IV is now developed at the "Faculte de Pharmacie" in Amiens (1) DMAG EA 3901, Faculte de Pharmacie, Amiens, France (2) Accelrys Inc., San Diego, USA (3) The Scripps Research Institute, La Jolla, CA, USA (4) Burnham Institute for Medical Research, La Jolla, CA, USA ***********************************************************************