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AMBER Archive (2003)
Subject: Re: AMBER: charge fitting
From: Itziar Maestre Asenjo (itziar_at_qorws1.uab.es)
Date: Thu Nov 27 2003 - 03:00:58 CST
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- In reply to: Piotr Cieplak: "Re: AMBER: charge fitting"
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- Reply: FyD: "Re: AMBER: charge fitting"
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Hi Piotr
here are my input for RESP .
The problem comes when I try to restrain the charge of a H from a R-COOH group.
When I restrain this charge to 0 the charge of the O next to this H is extremely
low and it has no sense to me
This happens even if a work with the 5 conformations or if I work only with one
conformation
So I guess that the problem might come from the restriction but I cannot find
out where is the mistake in the input file
Thanks for your help
itzi
Piotr Cieplak wrote:
> It must be something wrong with applying your equivalencing and restraints.
> Without actual output from gaussian and resp inputs not too much can be said.
> Piotr
>
> -----------------------------------------------------------------------
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Resp charges for organic molecule
&cntrl inopt=0, ioutopt=0, iqopt=1, nmol=5, ihfree=1
&end
1.0
Resp charges for dansyl-a
0 37
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
7 0
6 0
6 0
7 0
1 0
6 0
6 0
8 0
16 0
8 0
8 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
8 20
1.0
Resp charges for dansyl-b
0 37
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
7 0
6 0
6 0
7 0
1 0
6 0
6 0
8 0
16 0
8 0
8 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
8 20
1.0
Resp charges for dansyl-c
0 37
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
7 0
6 0
6 0
7 0
1 0
6 0
6 0
8 0
16 0
8 0
8 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
8 20
1.0
Resp charges for dansyl-d
0 37
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
7 0
6 0
6 0
7 0
1 0
6 0
6 0
8 0
16 0
8 0
8 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
8 20
1.0
Resp charges for dansyl-e
0 37
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
7 0
6 0
6 0
7 0
1 0
6 0
6 0
8 0
16 0
8 0
8 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
8 20
1 0.00000
1 22
1 0.00000
2 22
1 0.00000
3 22
1 0.00000
4 22
1 0.00000
5 22
5
1 1 2 1 3 1 4 1 5 1
5
1 2 2 2 3 2 4 2 5 2
5
1 3 2 3 3 3 4 3 5 3
5
1 4 2 4 3 4 4 4 5 4
5
1 5 2 5 3 5 4 5 5 5
5
1 6 2 6 3 6 4 6 5 6
5
1 7 2 7 3 7 4 7 5 7
5
1 8 2 8 3 8 4 8 5 8
5
1 9 2 9 3 9 4 9 5 9
5
1 10 2 10 3 10 4 10 5 10
5
1 11 2 11 3 11 4 11 5 11
5
1 12 2 12 3 12 4 12 5 12
5
1 13 2 13 3 13 4 13 5 13
5
1 14 2 14 3 14 4 14 5 14
5
1 15 2 15 3 15 4 15 5 15
5
1 16 2 16 3 16 4 16 5 16
5
1 17 2 17 3 17 4 17 5 17
5
1 18 2 18 3 18 4 18 5 18
5
1 19 2 19 3 19 4 19 5 19
5
1 20 2 20 3 20 4 20 5 20
5
1 21 2 21 3 21 4 21 5 21
5
1 23 2 23 3 23 4 23 5 23
5
1 24 2 24 3 24 4 24 5 24
5
1 25 2 25 3 25 4 25 5 25
5
1 26 2 26 3 26 4 26 5 26
5
1 27 2 27 3 27 4 27 5 27
5
1 28 2 28 3 28 4 28 5 28
5
1 29 2 29 3 29 4 29 5 29
5
1 30 2 30 3 30 4 30 5 30
5
1 31 2 31 3 31 4 31 5 31
5
1 32 2 32 3 32 4 32 5 32
5
1 33 2 33 3 33 4 33 5 33
5
1 34 2 34 3 34 4 34 5 34
5
1 35 2 35 3 35 4 35 5 35
5
1 36 2 36 3 36 4 36 5 36
5
1 37 2 37 3 37 4 37 5 37
Resp charges for organic molecule
&cntrl inopt=0, ioutopt=0, iqopt=2, nmol=5, ihfree=1
&end
1.0
Resp charges for dansyl-a
0 37
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
7 -99
6 0
6 12
7 -99
1 0
6 0
6 -99
8 -99
16 -99
8 -99
8 -99
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 29
1 29
1 29
1 29
1 29
1 0
1 35
8 0
1.0
Resp charges for dansyl-b
0 37
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
7 -99
6 0
6 12
7 -99
1 0
6 0
6 -99
8 -99
16 -99
8 -99
8 -99
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 29
1 29
1 29
1 29
1 29
1 0
1 35
8 0
1.0
Resp charges for dansyl-c
0 37
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
7 -99
6 0
6 12
7 -99
1 0
6 0
6 -99
8 -99
16 -99
8 -99
8 -99
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 29
1 29
1 29
1 29
1 29
1 0
1 35
8 0
1.0
Resp charges for dansyl-d
0 37
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
7 -99
6 0
6 12
7 -99
1 0
6 0
6 -99
8 -99
16 -99
8 -99
8 -99
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 29
1 29
1 29
1 29
1 29
1 0
1 35
8 0
1.0
Resp charges for dansyl-e
0 37
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
6 -99
7 -99
6 0
6 12
7 -99
1 0
6 0
6 -99
8 -99
16 -99
8 -99
8 -99
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 29
1 29
1 29
1 29
1 29
1 0
1 35
8 0
1 0.00000
1 22
1 0.00000
2 22
1 0.00000
3 22
1 0.00000
4 22
1 0.00000
5 22
5
1 1 2 1 3 1 4 1 5 1
5
1 2 2 2 3 2 4 2 5 2
5
1 3 2 3 3 3 4 3 5 3
5
1 4 2 4 3 4 4 4 5 4
5
1 5 2 5 3 5 4 5 5 5
5
1 6 2 6 3 6 4 6 5 6
5
1 7 2 7 3 7 4 7 5 7
5
1 8 2 8 3 8 4 8 5 8
5
1 9 2 9 3 9 4 9 5 9
5
1 10 2 10 3 10 4 10 5 10
5
1 11 2 11 3 11 4 11 5 11
5
1 12 2 12 3 12 4 12 5 12
5
1 13 2 13 3 13 4 13 5 13
5
1 14 2 14 3 14 4 14 5 14
5
1 15 2 15 3 15 4 15 5 15
5
1 16 2 16 3 16 4 16 5 16
5
1 17 2 17 3 17 4 17 5 17
5
1 18 2 18 3 18 4 18 5 18
5
1 19 2 19 3 19 4 19 5 19
5
1 20 2 20 3 20 4 20 5 20
5
1 21 2 21 3 21 4 21 5 21
5
1 23 2 23 3 23 4 23 5 23
5
1 24 2 24 3 24 4 24 5 24
5
1 25 2 25 3 25 4 25 5 25
5
1 26 2 26 3 26 4 26 5 26
5
1 27 2 27 3 27 4 27 5 27
5
1 28 2 28 3 28 4 28 5 28
5
1 29 2 29 3 29 4 29 5 29
5
1 30 2 30 3 30 4 30 5 30
5
1 31 2 31 3 31 4 31 5 31
5
1 32 2 32 3 32 4 32 5 32
5
1 33 2 33 3 33 4 33 5 33
5
1 34 2 34 3 34 4 34 5 34
5
1 35 2 35 3 35 4 35 5 35
5
1 36 2 36 3 36 4 36 5 36
5
1 37 2 37 3 37 4 37 5 37
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
- Next message: Wu Yingliang: "AMBER: Nmode problem"
- Previous message: Frederico.Miranda_at_ibmb.uib.no: "AMBER: restarted MD and ptraj"
- In reply to: Piotr Cieplak: "Re: AMBER: charge fitting"
- Next in thread: FyD: "Re: AMBER: charge fitting"
- Reply: FyD: "Re: AMBER: charge fitting"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
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