AMBER Archive (2003)

Subject: bugfix ptraj-6.4 (need to confirm)

• Next message: Jarrod Wesley Barnes: "jarrod"
• Previous message: salinthip thipayang: "which AMBER program to use to get the e-density output?"
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Dear Amber users,

I'm using Amber 7 and just installed the bugfix ptraj-6.4 (from Thomas Cheatham lab) which fixes the long standing bug of B-factor calculation. I'm just wondering why the B-factor values I got are much higher than the old ptraj. Have you seen the same trend using this bugfix? Here I send two different results of B-factor calculation with old ptraj and new ptraj:

(old ptraj, before bug-fixing):
1 56.235855
2 66.058029
3 65.166434
4 60.458319
5 46.940736
6 51.071558
7 49.163485
8 56.921185
9 55.801087
10 58.654299
11 41.301792
12 44.077205
13 39.091576
14 43.719903
15 46.492072
16 46.207931
17 49.161617
18 53.372921
...

(new ptraj, after bug fixing)
1 120.159502
2 165.79932
3 161.35389
4 138.881261
5 83.720404
6 99.103671
7 91.836822
8 123.106049
9 118.308744
10 130.716743
11 64.814074
12 73.817547
13 58.062788
14 72.625627
15 82.127636
16 81.126841
17 91.829842
18 108.236432
...

Best regards,
Bimo
 

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• Next message: Jarrod Wesley Barnes: "jarrod"
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