-- Original Message --
From: [email protected]
To: [email protected]
Date: Tue, 3 May 2011 11:30:00 +0530 (GMT+05:30)
Subject: Re: Re: ionic liquids
Sir,
Thanks for your response !!
The LJ parameters are defined in forcefield
database so it need not require to be mentioned in topology,I followed gromacs
manual.But If its working by adding in the topology,then please guide me
regarding LJ parameters. I used OPLS forcefield to create raw topology and then
edited referring Tsuzuki"s.
Tsuzuki et.al used basically Lopes et.al
forcefield which was refined(partial charges,nonbonding parameters ) to
reproduce experimental density.
I obtained 1.0045 g/cm3 density which is poor
to do final production run in order to study diffusive dynamics of ionic
liquids, so I am looking to get exact density that of Tsuzuki.
Thanks.
-- Original
Message --
From: Vitaly
Chaban <[email protected]>
To: Prema Awati
<[email protected]>
Cc:
[email protected]
Date: Mon, 2
May 2011 15:00:19 -0400
Subject: Re:
ionic liquids
Where are your
LJ parameters?
Are you
sure that Tsuzuki uses all standard OPLS parameters?
What
density do you get in your simulation?
--
Dr. Vitaly V. Chaban, Department of Chemistry
University of Rochester, Rochester, New York 14627-0216
On Mon, May 2, 2011 at 1:59 AM, Prema Awati
<<[email protected]>[email protected]> wrote:
sir,
I am grateful regarding your reply. The reported
density for [bmim][bf4] system is 1.198 g/cm3.I was wondering whether you asked
for the topology that I am using for my calculation or the one that
Tsuzuki.et.al.(one I am referring) have used. Well, following is the toopology
that I have created for my system.
; File 'bmim.top' was generated
; By user: onbekend (0)
; On host: onbekend
; At date: Fri Apr 15 18:03:14 2011
;
; This is a include topology file
;
; It was generated using program:
; Generated by x2top
;
; Command line was:
; g_x2top_d -f boxbmim.pdb -o bmim.top
;
; Force field was read from the standard Gromacs share
directory.
;
; Include forcefield parameters
#include "oplsaa.ff/forcefield.itp"
[ moleculetype ]
; Name nrexcl
BIM 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB
chargeB massB
1 opls_557 1 BIM NA 1 0.24 14.0067 ; qtot 0.24
2 opls_560 1 BIM CW 2 -0.16 12.011 ; qtot 0.74
3 opls_561 1 BIM CW 3 -0.27 12.011 ; qtot 1.24
4 opls_557 1 BIM NA 4 0.32 14.0067 ; qtot 1.48
5 opls_558 1 BIM CR 5 -0.22 12.011 ; qtot 1.26
6 opls_905 1 BIM C1 6 -0.35 12.011 ; qtot 0.91
7 opls_908 1 BIM C1 7 -0.14 12.011 ; qtot 0.77
8 opls_136 1 BIM C2 8 -0.12 12.011 ; qtot 0.65
9 opls_136 1 BIM CS 9 -0.12 12.011 ; qtot 0.53
10 opls_135 1 BIM CT 10 -0.18 12.011 ; qtot 0.35
11 opls_565 1 BIM HA 2 0.23 1.008 ; qtot 0.41
12 opls_564 1 BIM HA 3 0.27 1.008 ; qtot 0.47
13 opls_563 1 BIM HA 5 0.25 1.008 ; qtot 0.53
14 opls_911 1 BIM H1 6 0.17 1.008 ; qtot 0.59
15 opls_911 1 BIM H1 6 0.17 1.008 ; qtot 0.65
16 opls_911 1 BIM H1 6 0.17 1.008 ; qtot 0.71
17 opls_911 1 BIM H1 7 0.16 1.008 ; qtot 0.77
18 opls_911 1 BIM H1 7 0.16 1.008 ; qtot 0.83
19 opls_140 1 BIM HC 8 0.06 1.008 ; qtot 0.89
20 opls_140 1 BIM HC 8 0.06 1.008 ; qtot 0.95
21 opls_140 1 BIM HC 9 0.06 1.008 ; qtot 1.01
22 opls_140 1 BIM HC 9 0.06 1.008 ; qtot 1.07
23 opls_140 1 BIM HC 10 0.06 1.008 ; qtot 1.13
24 opls_140 1 BIM HC 10 0.06 1.008 ; qtot 1.19
25 opls_140 1 BIM HC 10 0.06 1.008 ; qtot 1.25
[ bonds ]
; ai aj funct c0 c1 c2 c3
1 2 1 0.1372 178656.8
1 5 1 0.1340 199576.8
1 6 1 0.1466 141000.8
2 3 1 0.1375 217568.0
2 11 1 0.1080 138490.4
3 4 1 0.1372 178656.8
3 12 1 0.1080 138490.4
4 5 1 0.1340 199576.8
4 7 1 0.1466 141000.8
5 13 1 0.1080 138490.4
6 14 1 0.1090 138490.4
6 15 1 0.1090 138490.4
6 16 1 0.1090 138490.4
7 8 1 0.1516 112131.2
7 17 1 0.1090 138490.4
7 18 1 0.1090 138490.4
8 9 1 0.1529 112131.2
8 19 1 0.1090 138490.4
8 20 1 0.1090 138490.4
9 10 1 0.1529 112131.2
9 21 1 0.1090 138490.4
9 22 1 0.1090 138490.4
10 23 1 0.1090 138490.4
10 24 1 0.1090 138490.4
10 25 1 0.1090 138490.4
[ pairs ]
; ai aj funct c0 c1 c2 c3
1 7 1
1 12 1
2 7 1
2 13 1
2 14 1
2 15 1
2 16 1
3 6 1
3 8 1
3 13 1
3 17 1
3 18 1
4 6 1
4 9 1
4 11 1
4 19 1
4 20 1
5 8 1
5 11 1
5 12 1
5 14 1
5 15 1
5 16 1
5 17 1
5 18 1
6 11 1
6 13 1
7 10 1
7 12 1
7 13 1
7 21 1
7 22 1
8 23 1
8 24 1
8 25 1
9 17 1
9 18 1
10 19 1
10 20 1
11 12 1
17 19 1
17 20 1
18 19 1
18 20 1
19 21 1
19 22 1
20 21 1
20 22 1
21 23 1
21 24 1
21 25 1
22 23 1
22 24 1
22 25 1
[ angles ]
; ai aj ak funct c0 c1 c2 c3
2 1 5 1 109.0 292.88
2 1 6 1 125.6 292.88
5 1 6 1 125.6 292.88
1 2 3 1 107.1 292.88
1 2 11 1 122.0 146.44
3 2 11 1 130.9 146.44
2 3 4 1 107.1 292.88
2 3 12 1 130.9 146.44
4 3 12 1 122.0 146.44
3 4 5 1 109.0 292.88
3 4 7 1 125.6 292.88
5 4 7 1 125.6 292.88
1 5 4 1 107.8 292.88
1 5 13 1 126.1 146.44
4 5 13 1 126.1 146.44
1 6 14 1 107.2 156.61
1 6 15 1 107.2 156.61
1 6 16 1 107.2 156.61
14 6 15 1 111.5 138.07
14 6 16 1 111.5 138.07
15 6 16 1 111.5 138.07
4 7 8 1 110.7 418.40
4 7 17 1 107.2 156.61
4 7 18 1 107.2 156.61
8 7 17 1 113.7 156.61
8 7 18 1 113.7 156.61
17 7 18 1 111.5 138.07
7 8 9 1 111.4 418.40
7 8 19 1 110.7 156.61
7 8 20 1 110.7 156.61
9 8 19 1 110.7 156.61
9 8 20 1 110.7 156.61
19 8 20 1 107.8 138.07
8 9 10 1 112.0 418.40
8 9 21 1 110.7 156.61
8 9 22 1 110.7 156.61
10 9 21 1 110.7 156.61
10 9 22 1 110.7 156.61
21 9 22 1 107.8 138.07
9 10 23 1 110.7 156.61
9 10 24 1 110.7 156.61
9 10 25 1 110.7 156.61
23 10 24 1 107.8 138.07
23 10 25 1 107.8 138.07
24 10 25 1 107.8 138.07
[ dihedrals ]
; ai aj ak al funct c0 c1 c2 c3 c4 c5
5 1 2 3 1 0.0 -12.5520 2
2 1 5 4 1 0.0 -19.4598 2
2 1 6 14 1 0.0 0.51882 3
1 2 3 4 1 0.0 -44.9780 2
2 3 4 5 1 0.0 -12.5520 2
3 4 5 1 1 0.0 -19.4598 2
3 4 7 8 1 0.0 -0.09205 1
4 7 8 9 1 0.0 -10.9788 1
7 8 9 10 1 0.0 4.44341 1
8 9 10 23 1 0.0 1.53134 3
#include "topbf4.itp"
[ system ]
; Name
BIM
[ molecules ]
; Compound #mols
BIM 125
TFB 125
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