<p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">I was puzzled by that before, as the LJ interactions by the Lorenzt-Berthelot comb-rules (page 68) looked exactly like the LJ 6-12 function form.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Hence I was thinking how can one use the comb-rule type2 (carbon-water nonbond-param) and LJ 6-12 (table6-12.xvg) together. </p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><span style="font-size: 10pt;">Thank you Eric!</span></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Cheers, </p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Kester</p><div style="margin-top:30px;margin-left:0.8em;font-size:12px;font-family:돋움,arial;color:#0066CC;font-weight: bold;">--------- 원본 메일 ---------</div><blockquote style="font-size:12px;border-left-style:solid;border-left-width:2px;margin-bottom:0pt;margin-left:0.8em;margin-right:0pt;margin-top:0pt;padding-left:1em;"><div style="font-family:arial,돋움;line-height:1.5"><b>보낸사람</b> : Eric Smoll <ericsmoll@gmail.com><br><b>받는사람</b> : <gmx-users@gromacs.org><br><b>받은날짜</b> : 2014년 10월 29일(수) 10:51:54<br><b>제목</b> : Re: [gmx-users] How to implement LJ 6-12 function form?<br><!-- original content --><div style="margin-top:5px;"><pre>Hello Kester,
Setting the first value in the defaults directive to 1 indicates that you
want to use the 6-12 LJ potential. As far as I understand, setting N is
only necessary if you want the repulsive LJ term to be something other than
12. I don't think you need to do anything else. The first defaults entry
looks good.
See page 144 of the Gromacs 5.0.2 manual.
Best,
Eric
On Tue, Oct 28, 2014 at 7:40 PM, Kester Wong <kester2014@ibs.re.kr> wrote:
> Dear all,
>
>
> I am using GROMACS 5.0, could anyone tell me how can I use the LJ 6-12 in
> my calculations?
>
> My force field [ defaults ] is as follows:
>
>
> [ defaults ]
>
> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
>
> 1 2 yes 0.5 0.5
>
>
> According to the manual, do I add "N" equals to 12 to enable the LJ 6-12
> (carbon-water) interaction parameters to be used, without using the look up
> table "table6-12.xvg"?
>
>
> [ defaults ]
>
> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ N
>
> LJ 2 yes 0.5 0.5
> 12
>
> My current system already has the following parameters bonding,
> nonbonding, graphene, water and ions topologies; based on the TIPS3P and
> CHARMM27 models.
>
> Thanks for any input!
>
> Regards,
> Kester
>
>
>
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</kester2014@ibs.re.kr></pre></div><!-- original content --><br></div></blockquote></p>
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