Re: [AMBER] Create EtOHbox

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Mon, 14 Feb 2011 10:41:37 +0100

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 - 02:00:03 PST