Please do not double-post and do not hijack existing threads with unrelated
topics.
-Justin
cuong nguyen wrote:
Dear,
I would like to create a solution of mix substances (hexanol and
octanol) in water. I got top files and gro files of these alcohols from
PRODRG server. However I do not know how to mix these top file to create
topol.top file for this mixture.
Please help me.
Thank you very much.
Best regards,
Cuong
2011/11/7 Dallas Warren <dallas.war...@monash.edu
<mailto:dallas.war...@monash.edu>>
Might I suggest you actually state what you don’t understand.
Otherwise you are leaving an open ended question for people to
respond to, which they are unlikely to do so. The more specific and
more detail you put into your question, the more likely you are to
get some useful assistance.____
__ __
“table-extension = 20 ; (nm) !IMPORTANT! Set this so that rvdw +
table-extension equals half of the box's longest diagonal.”____
__ __
Are you aware of the situation to which that sample .mdp file is
used? Is that situation applicable for what you are doing?____
__ __
Catch ya,
Dr. Dallas Warren____
Medicinal Chemistry and Drug Action____
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.war...@monash.edu <mailto:dallas.war...@monash.edu>____
+61 3 9903 9304 <tel:%2B61%203%209903%209304>
---------------------------------
When the only tool you own is a hammer, every problem begins to
resemble a nail. ____
__ __
*From:* gmx-users-boun...@gromacs.org
<mailto:gmx-users-boun...@gromacs.org>
[mailto:gmx-users-boun...@gromacs.org
<mailto:gmx-users-boun...@gromacs.org>] *On Behalf Of *Ravi Kumar
Venkatraman
*Sent:* Saturday, 5 November 2011 8:13 PM
*To:* gmx-users@gromacs.org <mailto:gmx-users@gromacs.org>
*Subject:* [gmx-users] Regarding Table Extension____
__ __
*Dear All,
This is the site where they have mentioned like the sum
of the longest diagnol of the box + rlist = table extension
http://smog.ucsd.edu/MDP_sample.html
Further whatever that was mentioned in the manual I could not
understand. I kindly request any one of you to explain me the same.
Thank you*
*With Regards,
Ravi Kumar Venkatraman,
IPC Dept., IISc,
Bangalore, INDIA.
+91-9686933963 <tel:%2B91-9686933963>.*____
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--
Nguyen Van Cuong
PhD student - Curtin University of Technology
Mobile: (+61) 452213981
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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