Dear Amber members,
I have been using Red-II to determine RESP charges
for the NMeacetamide (NMA) example in RED-II manual
(p26). I used GAMESS to optimize coordinates for NMA.
I also used the following set-up in RED-II for the
optimization process.
$XRED = "Off";
$NP = "1";
$QMSOFT = "GAMESS";
$OPT_Calc = "On";
$MEPCHR_Calc = "On";
$CHR_TYP = "RESP";
$CHR_VAL = "0";
$MLT_VAL = "1";
$TITLE = "nacet";
$DIR = "~/dir";
$MOL_START = "~/dir/nacet.pdb";
$JOB_OPT = "~/dir/JOB1-gam1.log";
In principal, GAMESS minimized NMA and printed
out JOB1-gam1.irc and JOB1-gam1.dat files in gamess'
src directory.
Here are some words in ~/dir/JOB1-gam1.log file:
JOB1-gam1.log:
************************************
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
----------------------------------------------------
C 6.0 2.0074569211 1.0062470751 0.0000000000
H 1.0 1.6249586848 -0.0033937275 0.0000000000
H 1.0 1.6413208735 1.5288656361 0.8781704037
H 1.0 1.6413208734 1.5288656362 -0.8781704038
C 6.0 3.5222773671 0.9566272924 0.0000000000
O 8.0 4.1288339649 -0.0788038913 0.0000000000
N 7.0 4.1252034162 2.1701985420 0.0000000000
H 1.0 3.5523591717 2.9823246679 0.0000000000
C 6.0 5.5597011361 2.3455464160 0.0000000000
H 1.0 6.0184115984 1.3701706433 0.0000000000
H 1.0 5.8850779964 2.8876758549 -0.8816339325
H 1.0 5.8850779964 2.8876758549 0.8816339325
.....
..
..
.
----------------------------------------
CPU timing information for all processes
========================================
0: 454.256942 + 19.266071 = 473.523013
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Fri Sep 2 20:23:49 PDT 2005
....
..
***************************************
Although NMA was optimized by GAMESS,
RED-II gave me the following error message.
* Software checking *
rungms [ OK ]
gamess.01.x [ OK ]
ddikick.x [ OK ]
resp [ OK ]
The structure/conformation(s) is/are being optimized
[ FAILED ]
See the file "JOB1-gam1.log"
Press Enter to exit
I then re-ran RED-II this time by turning off
"OPT_calc"
option and using JOB1-gam1.log as input
$XRED = "Off";
$NP = "1";
$QMSOFT = "GAMESS";
$OPT_Calc = "Off";
$MEPCHR_Calc = "On";
$CHR_TYP = "RESP";
$CHR_VAL = "0";
$MLT_VAL = "1";
$TITLE = "nacet";
$DIR = "~/dir";
$MOL_START = "~/dir/nacet.pdb";
$JOB_OPT = "~/dir/JOB1-gam1.log";
This time, RED-II gave the following error
message :
* Selected QM Software *
GAMESS
* Selected optimization output *
GAMESS
Invalid optimization OUTPUT !
Press Enter to exit.
Could anyone of you please let me know why
RED-II does not recognize the GAMESS output
(JOB1-gam1.log)?
thanks,
jenk.
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Received on Fri Sep 02 2005 - 21:53:01 PDT
