Dear justin ,<br> I am using tip4p water model for my work and i have the tip4p.itp file <br>if i just wanted polarisable force field so as you told me i have the tip4p.itp file.should i modify this file or the force field.itp file<br>
<div class="gmail_quote"><br>reagrds,<br>shree<br>On Mon, Dec 20, 2010 at 9:33 AM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>></span> wrote:<br>
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<br>
sreelakshmi ramesh wrote:<br>
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Dear justin ,<br>
I read the manual and i didnt get it thats why i sought the help of people here.i want to know how to use those polarisable force field.<br>
<br>
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<br></div>
Then what you should have found is that there are no polarizable force fields in Gromacs, but it may be possible to implement one using the contents of sw.itp (a simple water model) as a template. The files you would need to create (and their contents) will be described in Chapters 4 and 5 of the manual. Beyond that, you would have to be very specific as to the part(s) of implementation with which you're having difficulty. Otherwise, you'll just get pointed to the manual.<br>
<br>
-Justin<br>
<br>
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On Mon, Dec 20, 2010 at 9:15 AM, Justin A. Lemkul <<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a> <mailto:<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>>> wrote:<br>
<br>
<br>
<br>
sreelakshmi ramesh wrote:<br>
<br>
Dear all,<br>
can anyone tell me if there are polarisable force<br>
field available in gromacs.I need to use dang chang force field<br>
which is polarisable force field for my work.I have used<br>
classical force fields before can anyone help me out regaring this.<br>
<br>
<br>
Start by reading the manual. All of the force fields included in<br>
Gromacs are described. Polarizability is discussed in section 4.4,<br>
mostly in relation to water models.<br>
<br>
-Justin<br>
<br>
<br>
thanks in advance ,<br>
shree<br>
<br>
<br>
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<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br></div>
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========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
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