******************************************************************************* ** Ante_R.E.D. program (version 1.0) ** ** http://q4md-forcefieldtools.org/RED/ ** ** ** ** Ante_R.E.D. development was initiated in Prof. D.A. Case's laboratory by ** ** R. Lelong (1,2) P. Cieplak (3) & F.-Y. Dupradeau (1,2) ** ** Ante_R.E.D. is now developed in Amiens by ** ** F.-Y. Dupradeau (1) & P. Cieplak (3) ** ******************************************************************************* ** (1) Faculte de Pharmacie, UPJV, Amiens, France ** ** (2) The Scripps Research Institute, La Jolla, CA, USA ** ** (3) Burnham Institute for Medical Research, La Jolla, CA, USA ** ******************************************************************************* Replace atom names by names used by R.E.D.-III... [Done] Use 'CT' for C atoms connected to 2 or 3 H atoms... [Done] Add a number to each new atom name... [Done] Sort atoms by numbers... [Done] Sort atoms by atom names... [Done] Establish new connectivities between atoms... [Done] Create the P2N output file: Acetate-out.p2n... [Done] Create a new PDB output file: Acetate-out.pdb... [Done] Create the GAMESS-US input file: Acetate.inp... [Done] Create the GAUSSIAN input file: Acetate.com... [Done] Create the information output file: Acetate-info.txt... [Done] ********************************************** ** Thanks for using Ante_R.E.D ** ********************************************** ******************************************************************************* ** Ante_R.E.D. program (version 1.0) ** ** http://q4md-forcefieldtools.org/RED/ ** ** ** ** Ante_R.E.D. development was initiated in Prof. D.A. Case's laboratory by ** ** R. Lelong (1,2) P. Cieplak (3) & F.-Y. Dupradeau (1,2) ** ** Ante_R.E.D. is now developed in Amiens by ** ** F.-Y. Dupradeau (1) & P. Cieplak (3) ** ******************************************************************************* ** (1) Faculte de Pharmacie, UPJV, Amiens, France ** ** (2) The Scripps Research Institute, La Jolla, CA, USA ** ** (3) Burnham Institute for Medical Research, La Jolla, CA, USA ** ******************************************************************************* Replace atom names by names used by R.E.D.-III... [Done] Use 'CT' for C atoms connected to 2 or 3 H atoms... [Done] Add a number to each new atom name... [Done] Sort atoms by numbers... [Done] Sort atoms by atom names... [Done] Establish new connectivities between atoms... [Done] Create the P2N output file: AIB-ConfA-out.p2n... [Done] Create a new PDB output file: AIB-ConfA-out.pdb... [Done] Create the GAMESS-US input file: AIB-ConfA.inp... [Done] Create the GAUSSIAN input file: AIB-ConfA.com... [Done] Create the information output file: AIB-ConfA-info.txt... [Done] ********************************************** ** Thanks for using Ante_R.E.D ** ********************************************** ******************************************************************************* ** Ante_R.E.D. program (version 1.0) ** ** http://q4md-forcefieldtools.org/RED/ ** ** ** ** Ante_R.E.D. development was initiated in Prof. D.A. Case's laboratory by ** ** R. Lelong (1,2) P. Cieplak (3) & F.-Y. Dupradeau (1,2) ** ** Ante_R.E.D. is now developed in Amiens by ** ** F.-Y. Dupradeau (1) & P. Cieplak (3) ** ******************************************************************************* ** (1) Faculte de Pharmacie, UPJV, Amiens, France ** ** (2) The Scripps Research Institute, La Jolla, CA, USA ** ** (3) Burnham Institute for Medical Research, La Jolla, CA, USA ** ******************************************************************************* Replace atom names by names used by R.E.D.-III... [Done] Use 'CT' for C atoms connected to 2 or 3 H atoms... [Done] Add a number to each new atom name... [Done] Sort atoms by numbers... [Done] Sort atoms by atom names... [Done] Establish new connectivities between atoms... [Done] Create the P2N output file: AIB-ConfE-out.p2n... [Done] Create a new PDB output file: AIB-ConfE-out.pdb... [Done] Create the GAMESS-US input file: AIB-ConfE.inp... [Done] Create the GAUSSIAN input file: AIB-ConfE.com... [Done] Create the information output file: AIB-ConfE-info.txt... [Done] ********************************************** ** Thanks for using Ante_R.E.D ** ********************************************** ******************************************************************************* ** Ante_R.E.D. program (version 1.0) ** ** http://q4md-forcefieldtools.org/RED/ ** ** ** ** Ante_R.E.D. development was initiated in Prof. D.A. Case's laboratory by ** ** R. Lelong (1,2) P. Cieplak (3) & F.-Y. Dupradeau (1,2) ** ** Ante_R.E.D. is now developed in Amiens by ** ** F.-Y. Dupradeau (1) & P. Cieplak (3) ** ******************************************************************************* ** (1) Faculte de Pharmacie, UPJV, Amiens, France ** ** (2) The Scripps Research Institute, La Jolla, CA, USA ** ** (3) Burnham Institute for Medical Research, La Jolla, CA, USA ** ******************************************************************************* Replace atom names by names used by R.E.D.-III... [Done] Use 'CT' for C atoms connected to 2 or 3 H atoms... [Done] Add a number to each new atom name... [Done] Sort atoms by numbers... [Done] Sort atoms by atom names... [Done] Establish new connectivities between atoms... [Done] Create the P2N output file: Methylammonium-out.p2n... [Done] Create a new PDB output file: Methylammonium-out.pdb... [Done] Create the GAMESS-US input file: Methylammonium.inp... [Done] Create the GAUSSIAN input file: Methylammonium.com... [Done] Create the information output file: Methylammonium-info.txt... [Done] ********************************************** ** Thanks for using Ante_R.E.D ** **********************************************