Re: [AMBER] Create EtOHbox

From: setyanto md <stwahyudi.md.gmail.com>
Date: Mon, 14 Feb 2011 17:51:03 +0700

Dear Francois,
Thank you for your explanation

I'll try first.

regards
setyanto

On Mon, Feb 14, 2011 at 4:41 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:

> Dear Setyanto,
>
> > can we use GAMESS to get RESP charges?
>
> Yes
>
> > I've been optimize ETOH use 6-31.G in GAMESS. I also get charges.
>
> I would add polarization & use 6-31G*
>
> > My question. How to convert Gamess Output to Tripos Mol2 Format?
>
> R.E.D.-III.4 does the job & R.E.D. Server provides the software & hardware.
> See http://q4md-forcefieldtools.org/
>
> For instance, if one uses R.E.D. Server:
> http://q4md-forcefieldtools.org/REDS/faq.php#21
>
> - 2 conformations & 4 orientations using Firefly
>
> http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADFxd7dY4mADFADFd5VAv4oMETG0MJskADFIy5a0/P913.html
> FF library & charges are .
>
> http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADFxd7dY4mADFADFd5VAv4oMETG0MJskADFIy5a0/P913/Data-R.E.D.Server/Mol_m1-o1.mol2
>
> - 2 conformations & 4 orientations using GAMESS
>
> http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADFGvADFwlu5yADFVqXRSnzdMDADFGHHhMyzADFEVADF/P914.html
> FF library & charges are .
>
> http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADFGvADFwlu5yADFVqXRSnzdMDADFGHHhMyzADFEVADF/P914/Data-R.E.D.Server/Mol_m1-o1.mol2
>
> - 2 conformations & 4 orientations using Gaussian
>
> http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADF-stwahyudi/P915.html
> FF library & charges are .
>
> http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADF-stwahyudi/P915/Data-R.E.D.Server/Mol_m1-o1.mol2
>
> - _If_ you do use the rigid-body reorientation algorithm (REMARK
> REORIENT keyword in the P2N files) implemented in the R.E.D. program
> charge values will be fully reproducible whatever is the QM program
> used;
> - If you do not use the rigid-body reorientation algorithm implemented
> in the R.E.D. program charge values will be different if you use
> Gaussian and GAMESS for instance. All that is described .
> http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/c0cp00111b
>
> Then, Ethanol is already in R.E.DD.B.
> Search... [Done]
> Result(s) for search by Molecule name ethanol
> Project name Ethanol
> Project code W-5
> http://q4md-forcefieldtools.org/REDDB/project/W-5/
> ...
> Project name Ethanol
> Project code W-6
> ...
> Project name Ethanol
> Project code W-7
> ...
> Project name Ethanol
> Project code W-8
> ...
> Project name Ethanol
> Project code W-9
> ...
> Project name Ethanol
> Project code W-10
> http://q4md-forcefieldtools.org/REDDB/project/W-10/
> ...
> Project name Organic solvent
> Project code W-46
> ttp://q4md-forcefieldtools.org/REDDB/project/W-46/
> ...
> Project name Organic solvent
> Project code W-47
> ...
> Project name Organic solvent
> Project code W-48
> ...
> Project name Organic solvent
> Project code W-49
>
> Please, read the "Abstract" of each R.E.DD.B. project to understand
> the different charge derivation approaches.
>
> I hope this helps.
>
> regards, Francois
>
>
>
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Received on Mon Feb 14 2011 - 03:00:02 PST