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<DIV><FONT face=Arial>I think there must be a way in gromacs to pass tabulated
potenttial for 1-4 interaction for two groups as interaction between
different pairs can be significantly different and can change the structure of
an indiviual molecule. </FONT></DIV>
<DIV><FONT face=Arial>I would request: Please let me know if it is
possible to pass tabulated potential for pair inteaction for two groups. if
my method, which you will see below, is wrong please let me know the
correct way. I searched previous communications regarding tabulated potential
but could not get my answer. I hope I am not wasing your time.</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial>Thanks.</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV>----- Original Message ----- </DIV>
<BLOCKQUOTE
style="BORDER-LEFT: #000000 2px solid; PADDING-LEFT: 5px; PADDING-RIGHT: 0px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px">
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=lulanyuan@msn.com href="mailto:lulanyuan@msn.com">LuLanyuan</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=gmx-users@gromacs.org
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Thursday, October 08, 2009 8:04
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> RE: [gmx-users] user defined
potential function for 1-4 interaction</DIV>
<DIV><BR></DIV>Hi,<BR>As I remember, you can only use one table for 1-4
interactions. Don't know if it's changed<BR>in the latest
version.<BR>Lanyuan<BR><BR>> From: <A
href="mailto:mhrahman@dal.ca">mhrahman@dal.ca</A><BR>> To: <A
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A><BR>> Subject:
Re: [gmx-users] user defined potential function for 1-4 interaction<BR>>
Date: Thu, 8 Oct 2009 19:10:39 -0300<BR>> <BR>> Hi all:<BR>> I posted
this earlier but did not get any help I really need to slove this <BR>>
issue.<BR>> <BR>> What should be the way to pass a formatted table for
the 1-4 interaction<BR>> for two or more different groups? Reading page 150
and 180 of manual 4.0, <BR>> I<BR>> understand user defined potential
functions can be passed for many groups<BR>> using energygrp_table in .mdp
file but nothing is clearly mentioned<BR>> regarding pair
interaction<BR>> <BR>> I have two grps for 1-4 interactions MTN and
SFT.<BR>> mdrun command includes:<BR>> -table table.xvg -tablep
pair.xvg<BR>> ; .mdp file contains,<BR>> energygrps = MTN SFT<BR>>
energygrp_table: MTN MTN MTN SFT<BR>> <BR>> I passed three tables for
pair interaction in the<BR>> name pair.xvg, pair_MTN_MTN.xvg and
pair_MTN_SFT.xvg.<BR>> I see the later two tabels are not recognized. If
pair_MTN_MTN.xvg and <BR>> pair_MTN_SFT.xvg are not supplied GROMACS donot
issue any warning.<BR>> I am afraid that I failed to submit separate table
for pair interaction <BR>> properly in this way.<BR>> <BR>>
Thanks,<BR>> M.H.Rahman <BR>> <BR>>
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