Dear all
I encounter some problems when performing nmode calculation.
when I run "mm_pbsa.pl mm_pbsa.in" , system give following info.
No skew or curtosis when zero variance in moment
No skew or curtosis when zero variance in moment
I search *.out file and find that for complex, there are no output, why?
% more prefix.com.all.out
NM
1
--------> there are no data as other two *.all.out file.
% more prefix.lig.all.out
NM
1
Total 181.628
translational 43.772
rotational 35.702
vibrational 102.155
2
Total 181.545
translational 43.772
rotational 35.713
vibrational 102.061
% more prefix.rec.all.out
NM
1
Total 5830.449
translational 55.107
rotational 55.387
vibrational 5719.955
2
Total 5864.240
translational 55.107
rotational 55.413
vibrational 5753.720
%more mm_pbsa.log
=>> Calculating energy / entropy contributions
Calc contrib for ../1_snap.2/1jk3_a01_rec.crd.1
Minimize structure
Calc entropy
Calc contrib for ../1_snap.2/1jk3_a01_rec.crd.2
Minimize structure
Calc entropy
=>> Doing statistics
=>> Values of global variables
TEMP = 300
R = 8.314
gammaP = 0.00542
betaP = 0.92
gammaG = 0.0072
betaG = 0
=>> Reading input
=>> Reordering files
Final order:
1. 1jk3_a01_rec.all.out: -
=>> Reading files
Reading 1jk3_a01_rec.all.out
=>> Treat special parameters
=>> Calc missing parameters
=>> Calc average and stddev
=>> Print output to 1jk3_a01_statistics.out
% more prefix_statistics.out
# MEAN STD
# =======================
TSTRA 16.53 0.00
TSROT 16.62 0.01
TSVIB 1721.05 7.16
TSTOT 1754.20 7.17
Best regard!
Yong Xu
yxu.mail.sioc.ac.cn
2004-12-17
===========================================================
* Yong Xu
* State Key Lab of Bioorganic & Natural Product Chemistry
* Shanghai Institute of Organic Chemistry
* Chinese Academy of Science
* 354 Feng Lin Road, Xu Hui District
* Shanghai, 200032, China
* Email: yxu.mail.sioc.ac.cn
* yxuemail.sina.com
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Received on Fri Dec 17 2004 - 04:53:01 PST
