Thanks for your response Anton!<div><br></div><div>The reason that I want to use different potentials for the same pairs in different regions is that because they are in different environments when they are in different regions. I cannot use the same potentials for all the environments they are in, so that's why I should modify the code such that it assigns a specific potential table for, let's say 0<box_z<2nm, and then another one for the rest of the simulation box_z (for the same energy group pair, of course). </div>
<div><br></div><div>Any comment from anyone is appreciated.</div><div><br></div><div>Thanks, </div><div><br></div><div>Beste<br><br><div class="gmail_quote">On Tue, Mar 27, 2012 at 5:05 AM, Anton Feenstra <span dir="ltr"><<a href="mailto:k.a.feenstra@vu.nl">k.a.feenstra@vu.nl</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On 27/03/12 10:30, Beste Bayramoglu wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Hi,<br>
<br>
I’ve been performing molecular dynamics simulations using tabulated<br>
potentials with Gromacs version 4.0.7. Everything works fine with one<br>
tabulated potential table for each type of energy group pair. However,<br>
what I need to do now is that I need to use multiple position-dependent<br>
nonbonded potentials (in tabulated form) for each of my energy group<br></div>
pairs.That’s to say, for a certain energy group pair, I need to assign<div class="im"><br>
multiple tables and the program should decide on which one to use in the<br>
calculations depending on the positions of the atoms along z-direction.I<br>
was wondering if any unofficial attempts to modify the source code have<br>
been made so far for a similar purpose. And which part of the code<br>
should be changed? I checked the mail list archives, but could not find<br>
such an entry. I know that this is going to be a very difficult task for<br>
a newbie like me and probably would take quite some time, so I’d like to<br>
know beforehand if what I want to do is reasonable. Unfortunately, I<br>
don’t have much time until I graduate, so if it’s not reasonable I’d<br>
have to think about other alternatives. I would really appreciate if<br>
anyone could help me with this.<br>
</div></blockquote>
<br><div class="HOEnZb"><div class="h5">
This sounds very complicated.<br>
<br>
It would be good if you could explain what it is that you want to achieve with these interactions?<br>
That way you may benefit from the combined expertise of the list members in finding a workable solution for your problem.<br>
<br>
<br>
-- <br>
Groetjes,<br>
<br>
Anton<br>
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