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On 20/12/2010 3:44 PM, sreelakshmi ramesh wrote:
<blockquote
cite="mid:AANLkTikAquESUB7g62dF3Np_afiSUE_tRpEn3eDmc5Td@mail.gmail.com"
type="cite">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>
</blockquote>
<br>
A non-polarisable water and a polarisable rest of the force field
sounds like an expensive random number generator. I think you need
to make sure you're trying to do something that is backed by some
peer-reviewed literature.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:AANLkTikAquESUB7g62dF3Np_afiSUE_tRpEn3eDmc5Td@mail.gmail.com"
type="cite">
<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 moz-do-not-send="true"
href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<div><br>
<br>
sreelakshmi ramesh wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
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>
</blockquote>
<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>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<div>
On Mon, Dec 20, 2010 at 9:15 AM, Justin A. Lemkul <<a
moz-do-not-send="true" href="mailto:jalemkul@vt.edu"
target="_blank">jalemkul@vt.edu</a> <mailto:<a
moz-do-not-send="true" 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>
-- ========================================<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>
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<br>
-- <br>
========================================<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>
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target="_blank">vt.edu</a> | (540) 231-9080<br>
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