*Hii,
i am trying to derive RESP charge of raloxifene (pdbid-1err). I have
optimized the geometry of raloxifene using GAMESS with the input generated
from REd-vIII.5. tools.The GAMESS log file generated is of 88 MB in size.
when i tried to derive RESP charges of this file with the corresponding
.p2n file the terminal displays....
*
ubuntu:~/RED-III.51-Tools-Files/working> perl RED-vIII.5.pl > ssb.log
Use of uninitialized value $oksp in numeric eq (==) at RED-vIII.5.pl line
331.
Use of uninitialized value $okf1 in numeric eq (==) at RED-vIII.5.pl line
335.
Use of uninitialized value $okf1 in numeric ne (!=) at RED-vIII.5.pl line
339.
Use of uninitialized value $okf2 in numeric ne (!=) at RED-vIII.5.pl line
339.
Use of uninitialized value $ok3 in numeric eq (==) at RED-vIII.5.pl line
339.
Use of uninitialized value $okr in numeric eq (==) at RED-vIII.5.pl line
342.
*while the log file of RED displays*
* Operating system *
Linux ubuntu 2.6.35-32-generic #67-Ubuntu SMP Mon Mar 5 19:39:49 UTC 2012
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"
===========================================================================
Unknown output detected !
Invalid optimization OUTPUT !
Execution time: 0 h 0 m 2 s
*************************************************************************
R.E.D. I was developed . the "Faculte de Pharmacie" in Amiens by:
A.Pigache,(1) P.Cieplak(2) & F.-Y.Dupradeau(1)
**
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Received on Sat Sep 08 2012 - 04:00:02 PDT
