Urszula,
or you could even use: see below the new proposition;
this is not anymore a monosaccharide...
regards, Francois
.<TRIPOS>MOLECULE
MOL
34 34 1 0 1
SMALL
USER_CHARGES
.<TRIPOS>ATOM
1 N -3.388629 1.242931 -0.916676 N 1 MOL -0.4971
2 H -3.965446 1.340785 -1.720302 H 1 MOL 0.3334
3 CA -2.318783 0.258016 -1.020777 CT 1 MOL -0.0492
4 HA -2.170353 0.089287 -2.076625 H1 1 MOL 0.1199
5 CB -0.986035 0.784114 -0.469710 CT 1 MOL 0.0753
6 HB2 -0.833044 1.792017 -0.828299 H1 1 MOL 0.1137
7 HB3 -0.961267 0.781322 0.605434 H1 1 MOL 0.1137
8 OG 0.065502 -0.006616 -0.997491 OS 1 MOL -0.4784
9 P1 0.859423 -1.117194 -0.163621 P 1 MOL 1.0676
10 O1 0.267069 -1.361553 1.149275 O2 1 MOL -0.6687
11 C1 0.962427 -2.492936 -1.304974 CT 1 MOL -0.3402
12 H11 -0.035454 -2.860013 -1.505118 HC 1 MOL 0.1074
13 H12 1.558987 -3.281198 -0.861959 HC 1 MOL 0.1074
14 H13 1.424633 -2.176690 -2.232026 HC 1 MOL 0.1074
15 O2 2.358154 -0.607416 -0.122616 OS 1 MOL -0.4002
16 C20 2.917651 0.172050 0.949998 CT 1 MOL 0.1129
17 H20 2.325496 -0.009676 1.835773 H1 1 MOL 0.0643
18 C25 2.881146 1.652126 0.578287 CT 1 MOL -0.0505
19 H9 1.859352 1.952971 0.370806 HC 1 MOL 0.0299
20 H10 3.203877 2.219264 1.449359 HC 1 MOL 0.0299
21 C24 3.789162 1.973868 -0.611918 CT 1 MOL 0.0017
22 H5 3.393061 1.496379 -1.503272 HC 1 MOL 0.0059
23 H6 3.780198 3.044283 -0.797882 HC 1 MOL 0.0059
24 C23 5.222129 1.491734 -0.365834 CT 1 MOL 0.0076
25 H7 5.836808 1.687313 -1.240062 HC 1 MOL 0.0015
26 H14 5.657983 2.061053 0.454263 HC 1 MOL 0.0015
27 C22 5.256053 -0.000484 -0.021725 CT 1 MOL 0.0017
28 H15 4.936824 -0.578638 -0.883843 HC 1 MOL 0.0059
29 H16 6.272165 -0.310322 0.205854 HC 1 MOL 0.0059
30 C21 4.344134 -0.320012 1.166319 CT 1 MOL -0.0505
31 H17 4.728819 0.162271 2.062879 HC 1 MOL 0.0299
32 H18 4.325153 -1.387024 1.361876 HC 1 MOL 0.0299
33 C -2.670348 -1.126643 -0.454803 C 1 MOL 0.6178
34 O -2.493761 -2.101306 -1.141475 O 1 MOL -0.5632
.<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 3 4 1
4 3 5 1
5 3 33 1
6 5 6 1
7 5 7 1
8 5 8 1
9 8 9 1
10 9 10 1
11 9 11 1
12 9 15 1
13 11 12 1
14 11 13 1
15 11 14 1
16 15 16 1
17 16 17 1
18 16 18 1
19 16 30 1
20 18 19 1
21 18 20 1
22 18 21 1
23 21 22 1
24 21 23 1
25 21 24 1
26 24 25 1
27 24 26 1
28 24 27 1
29 27 28 1
30 27 29 1
31 27 30 1
32 30 31 1
33 30 32 1
34 33 34 1
.<TRIPOS>SUBSTRUCTURE
1 MOL 1 **** 0 **** ****
----- Forwarded message from fyd.q4md-forcefieldtools.org -----
Date: Sun, 28 Oct 2012 17:53:44 +0100
From: FyD <fyd.q4md-forcefieldtools.org>
Reply-To: FyD <fyd.q4md-forcefieldtools.org>
Subject: Re: [AMBER] files for RED
To: AMBER Mailing List <amber.ambermd.org>
Dear Urszula,
> I obtained the geometry from the RED server. Now I was wondering if
> I should use the amber99 atom types like MOL_p1.mol2 or
> apply gaff and use the MOL.mol2? Anyway in both cases I am getting
> some errors about missing parameters.
I would not use GAFF as this is a modified amino-acid.
Below are the FF atom types, which are corrected...
You could load leaprc.ff99SB and edit "DC" and "ALA" to get some ideas
about these FF atom types...
> Could you please suggest me how to correct them? and which option
> should I use?
you might have to compute some dihedral angles you judge important...
regards, Francois
.<TRIPOS>MOLECULE
MOL
34 34 1 0 1
SMALL
USER_CHARGES
.<TRIPOS>ATOM
1 N -3.388629 1.242931 -0.916676 N 1 MOL -0.4971
2 H -3.965446 1.340785 -1.720302 H 1 MOL 0.3334
3 CA -2.318783 0.258016 -1.020777 CT 1 MOL -0.0492
4 HA -2.170353 0.089287 -2.076625 H1 1 MOL 0.1199
5 CB -0.986035 0.784114 -0.469710 CT 1 MOL 0.0753
6 HB2 -0.833044 1.792017 -0.828299 H1 1 MOL 0.1137
7 HB3 -0.961267 0.781322 0.605434 H1 1 MOL 0.1137
8 OG 0.065502 -0.006616 -0.997491 OS 1 MOL -0.4784
9 P1 0.859423 -1.117194 -0.163621 P 1 MOL 1.0676
10 O1 0.267069 -1.361553 1.149275 O2 1 MOL -0.6687
11 C1 0.962427 -2.492936 -1.304974 CT 1 MOL -0.3402
12 H11 -0.035454 -2.860013 -1.505118 HC 1 MOL 0.1074
13 H12 1.558987 -3.281198 -0.861959 HC 1 MOL 0.1074
14 H13 1.424633 -2.176690 -2.232026 HC 1 MOL 0.1074
15 O2 2.358154 -0.607416 -0.122616 OS 1 MOL -0.4002
16 C20 2.917651 0.172050 0.949998 CG 1 MOL 0.1129
17 H20 2.325496 -0.009676 1.835773 H1 1 MOL 0.0643
18 C25 2.881146 1.652126 0.578287 CG 1 MOL -0.0505
19 H9 1.859352 1.952971 0.370806 HC 1 MOL 0.0299
20 H10 3.203877 2.219264 1.449359 HC 1 MOL 0.0299
21 C24 3.789162 1.973868 -0.611918 CG 1 MOL 0.0017
22 H5 3.393061 1.496379 -1.503272 HC 1 MOL 0.0059
23 H6 3.780198 3.044283 -0.797882 HC 1 MOL 0.0059
24 C23 5.222129 1.491734 -0.365834 CG 1 MOL 0.0076
25 H7 5.836808 1.687313 -1.240062 HC 1 MOL 0.0015
26 H14 5.657983 2.061053 0.454263 HC 1 MOL 0.0015
27 C22 5.256053 -0.000484 -0.021725 CG 1 MOL 0.0017
28 H15 4.936824 -0.578638 -0.883843 HC 1 MOL 0.0059
29 H16 6.272165 -0.310322 0.205854 HC 1 MOL 0.0059
30 C21 4.344134 -0.320012 1.166319 CG 1 MOL -0.0505
31 H17 4.728819 0.162271 2.062879 HC 1 MOL 0.0299
32 H18 4.325153 -1.387024 1.361876 HC 1 MOL 0.0299
33 C -2.670348 -1.126643 -0.454803 C 1 MOL 0.6178
34 O -2.493761 -2.101306 -1.141475 O 1 MOL -0.5632
.<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 3 4 1
4 3 5 1
5 3 33 1
6 5 6 1
7 5 7 1
8 5 8 1
9 8 9 1
10 9 10 1
11 9 11 1
12 9 15 1
13 11 12 1
14 11 13 1
15 11 14 1
16 15 16 1
17 16 17 1
18 16 18 1
19 16 30 1
20 18 19 1
21 18 20 1
22 18 21 1
23 21 22 1
24 21 23 1
25 21 24 1
26 24 25 1
27 24 26 1
28 24 27 1
29 27 28 1
30 27 29 1
31 27 30 1
32 30 31 1
33 30 32 1
34 33 34 1
.<TRIPOS>SUBSTRUCTURE
1 MOL 1 **** 0 **** ****
> Urszula,
>
>> The RED runs are finished, for the sarin the calculations are
>> complete I guess, attached is obtained conformation
>> Mol_m1-o1-sm_sarin.mol2?.
>
> Seems ok to me; see the attached image...
>
> And using LEaP I get:
>
> Welcome to LEaP!
> (no leaprc in search path)
>> X = loadmol2 Mol_m1-o1-sm_sarin.mol2
> Loading Mol2 file: ./Mol_m1-o1-sm_sarin.mol2
> Reading MOLECULE named MOL
>> charge X
> Total unperturbed charge: -0.000000
> Total perturbed charge: -0.000000
>
>> However for the cyklosarin an error occurred, attached is log and
>> p2n files for the cyklosarin.
>> At the end of the cyklosarin file JOB1-gau_m1-1.com is:
>> Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
>> Error termination request processed by link 9999.
>> Error termination via Lnk1e in /usr/local/g09-userred/l9999.exe at
>> Wed Oct 24 19:34:57 2012.
>> Job cpu time: 1 days 8 hours 5 minutes 14.2 seconds.
>>
>> Do you know, what did go wrong? how can I avoid this error?
>
> The R.E.D. log reports:
>
> Geometry optimization(s) is/are being computed for molecule 1 ...
> [ FAILED ]
> See the file(s) "JOB1-gau_m1-1.out"
>
> Geometry optimization convergence problem
> Re-run the job using the best geometry obtained
>
> I think the structure did not converge in the Gaussian geometry
> optimization; you have to select the best (or the last) "Standard
> orientation" from the Gaussian log file; and copy the corresponding
> Cartesian coordinates in the P2N file and re-run R.E.D.; the format of
> the X, Y and Z columns in the P2N file does have to be strictly that
> of the PDB file format; thus you can do a crude copy/cut of these
> cart. coordinates taken from the Gaussian log into the P2N file...
>
> regards, Francois
>
>
>> Dear Urszula,
>>
>>> I run RED 2.0 I hope that the p2n file are ok now. Could you please
>>> have a look at them?
>>> The additional H were removed, and the P atom is asymmetric that is
>>> correct. The conformations of the
>>> sarin and cyklosarin were taken from the xray structures.
>>
>> Chemical equivalencing is correct this time.
>>
>> You use a single INTRA-MCC for the 2 capping groups; strictly, this is
>> correct, but this is not the 'Amber' approach, where an intra-mcc set
>> to zero is used for each capping group.
>>
>> Do you agree with the conformation you generated? is it in agreement
>> with experimental data? and/or is it the lowest minimum? an
>> alternative could be to split this whole molecule into two building
>> blocks.
>>
>> regards, Francois
>>
>>
>>> Dear Urszula,
>>>
>>>> I prepared two p2n files for RED server ( sarin and cykosarin).
>>>> However I am not quite sure if they are correct or I need to add
>>>> something else.
>>>
>>> You used Ante_R.E.D. 1.x to generate these P2N files; please use
>>> instead R.E.D. Server/Ante_R.E.D. 2.0 because Ante_R.E.D. 1.x does not
>>> handle chemical equivalencing between different chemical groups;
>>> See http://q4md-forcefieldtools.org/REDS/news.php
>>> http://q4md-forcefieldtools.org/REDS/news.php#2
>>> http://q4md-forcefieldtools.org/REDS/popup/popanteredtopequiv.php
>>>
>>> For Sarin, the two terminal methyl groups in the side chain should be
>>> equivalenced; i.e. they should bear both the following names: CT16 H16
>>> H16 H16 or both CT17 H17 H17 H17
>>>
>>> For cyclosarin, same type of remarks for the methylene group in the
>>> pseudo cyclohexane group: CT15 and CT19 should bear the same number;
>>> same remark for CT16 and CT18.
>>> You have two additional hydrogen atoms in this dipeptide; I am not
>>> sure this is correct...
>>>
>>> then, I would check that the optimized geometry for each of these
>>> dipeptides corresponds to what I want after geometry optimization.
>>>
>>> finally, is your P atom asymmetric?
>>>
>>> regards, Francois
----- End forwarded message -----
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Received on Sun Oct 28 2012 - 10:00:05 PDT
