[gmx-users] Forcefield parameters for AcetylCoA
Justin A. Lemkul
jalemkul at vt.edu
Wed Jul 11 16:49:12 CEST 2012
Please keep the discussion on the gmx-users mailing list.
On 7/11/12 10:43 AM, panbazha wrote:
> Dear Justin,
> That file was generated by me in ATB, The issue is when i looked into
> the united atom itp file, I found many bonds and angles has not determined. So,
> just wondering if there are any published reports to edit it manually.
A quick literature search should turn something up. Google returns lots of
results if you search "Gromos96 acetyl CoA" (without the quotes).
I looked at the missing bonded parameters and they should all be quite easy to
define based on known values in ffbonded.itp - it is not clear to me why they
are missing. Most, if not all, of the missing bonds are between OA and H atoms,
which are simple alcohol groups (bond type gb_1).
> Best regards
> Quoting "Justin A. Lemkul" <jalemkul at vt.edu>:
>> On 7/11/12 8:18 AM, Padmanabhan Anbazhagan wrote:
>>> Dear All,
>>> Could anyone please suggest me some article or information that contains
>>> force field parameters (gromacs53A6) for acetyl Coenzyme A
>> Google turned up:
>> Justin A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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