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On 16/11/2011 5:00 AM, Liu, Liang wrote:
<blockquote
cite="mid:CABxJRoLPmj1B-ppagvgc5aT_nxCuZEc20hMwDPUbta_ZqY7ADw@mail.gmail.com"
type="cite"><font color="#000099"><font face="verdana,sans-serif">The
tabulated potentials I am using is non-bonded interactions.
The question is the application of these potentials will only
modify the force field, e.g. amber03, or will take place of
the force field?</font></font></blockquote>
<br>
The force field is more than the non-bonded interactions. So the use
of tables for some non-bonded potentials modifies those parts of the
force field. You will have a significant burden of proof that such a
modification is valid.<br>
<br>
Mark<br>
<br>
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<div class="gmail_quote">On Mon, Nov 14, 2011 at 6:40 PM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
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<div class="im"> On 15/11/2011 9:33 AM, Liu, Liang wrote:
<blockquote type="cite"><font color="#000099"><font
face="verdana,sans-serif">I have a serial of
tabulated potentials with the name of *.xvg, which
are the function of atom distance.</font></font>
<div><font color="#000099"><font
face="verdana,sans-serif">I am wondering how to
use them in gromacs simulation? Will that
replace the force field, e.g. amber03? Thanks.</font></font><br>
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There are sections in the manual that describe the use of
tabulated potentials for either bonded or non-bonded
interactions. Such tables modify the force field in the
expected manner.<span class="HOEnZb"><font color="#888888"><br>
<br>
Mark<br>
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<br>
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-- <br>
Best,<br>
Liang Liu<br>
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