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计算RESP电荷时出错，请问如何解决
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计算RESP电荷时出错，输出文件信息如下： --------------------------- * Welcome to R.E.D. III.52 * RESP ESP charge Derive http://q4md-forcefieldtools.org/RED/ CHARGE TYPE = RESP-C1 --------------------------- Distributed under the GNU General Public License --------------------------- Date: Thu Mar 20 13:06:29 CST 2014 Machine: cu0303 --------------------------- Number of cpu(s) used in the QM jobs(s): 1 --------------------------- * Operating system * Linux cu0303 2.6.32-220.el6.x86_64 #1 SMP Wed Nov 9 08:03:13 EST 2011 x86_64 x86_64 x86_64 GNU/Linux DID YOU PREPARE YOUR P2N INPUT FILES USING ANTE_R.E.D. 2.0/R.E.D SERVER? WE STRONGLY RECOMMAND YOU TO USE ANTE_R.E.D. 2.0/R.E.D SERVER TO PREPARE YOUR P2N FILES... Charge correction will be carried out at 1.10-4 e. =========================================================================== ======================= Single molecule =========================== The molecule TITLE is "MOLECULE" The TOTAL CHARGE value of the molecule is "0" The SPIN MULTIPLICITY value of the molecule is "1" =========================================================================== * 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) WARNING: No three atom based re-orientation found in the P2N file Re-orientation will be done according to the GAUSSIAN Algorithm! * Selected QM Software * GAUSSIAN * Software checking * g09 [ OK ] resp [ NOT FOUND ] ERROR: Some program(s) cannot be executed Execution time: 0 h 0 m 0 s ************************************************************************* R.E.D. I was developed @ the "Faculte de Pharmacie" in Amiens by: A.Pigache,(1) P.Cieplak(2) & F.-Y.Dupradeau(1) R.E.D. II was developed in D.A.Case's laboratory at "TSRI" by: T.Zaffran,(1,3) P.Cieplak(2) & F.-Y.Dupradeau(1,3) R.E.D. III.x developments were initiated in D.A.Case's laboratory @ TSRI & are now carried out @ the "UFR de Pharmacie" in Amiens by: F.Wang,(5) E.Garcia,(5) N.Grivel,(1,3) P.Cieplak(4) & F.-Y.Dupradeau(1,3,5) R.E.D. IV is developed @ the "UFR de Pharmacie" in Amiens by: F.Wang,(5) W.Rozanski,(5) E.Garcia,(5) D.Lelong,(5) P.Cieplak(4) & F.-Y.Dupradeau(5) (1) DMAG EA 3901 & Faculte de Pharmacie, Amiens, France (2) Accelrys Inc., San Diego, USA (3) D.A.Case's lab., The Scripps Research Institute, La Jolla, CA, USA (4) Sanford|Burnham Institute for Medical Research, La Jolla, CA, USA (5) CNRS UMR 6219 & UFR de Pharmacie, Amiens, France ************************************************************************* R.E.D. III.5 is distributed under the GNU General Public License ************************************************************************* Do you need a new feature which is not yet implemented in R.E.D.-III.5? contact the q4md force field tools team @ contact@q4md-forcefieldtools.org Regularly look for bug fixes at the R.E.D. home page To use R.E.D. IV, see R.E.D. Server @ http://q4md-forcefieldtools.org/REDS/ ---- Please, submit your force field library(ies) to R.E.DD.B. @ http://q4md-forcefieldtools.org/REDDB/ to freely review & share your results within the scientific community ---- Do you need help about the q4md force field tools? Please, use the q4md-forcefieldtools.org mailing list @ http://lists.q4md-forcefieldtools.org/ ************************************************************************* 请问是怎么回事？如何解决？ |
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