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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).
-Justin
Best regards
Quoting "Justin A. Lemkul" <jalem...@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:
http://compbio.biosci.uq.edu.au/atb/download.py?molid=5470
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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