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<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify;">I am trying
to simulate the following system: 5-layer FCC substrate consisting of Si particles
which interact only with Lennard-Jones potential and vertical to the substrate
I put polymer chains of (CH2-OA), starting from a distance of 0,4nm. </p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify;">What I want
is to be able to manage completely independently the LJ interactions between
the substrate and the polymers and not according to the combination rules, i.e.
to have very very strong LJ interaction only between the Si particles but these
to interact normally with the polymer chains.</p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify;">I use the
Gromos-96 force-field. The initial values for the c6 and c12 parameters are the
following:</p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify;"><b style="">[ atomtypes ]<o:p></o:p></b></p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify;">name<span style=""> </span>at.num<span style="">
</span>mass<span style=""> </span>charge<span style=""> </span>ptype<span style="">
</span><span style=""> </span>c6<span style=""> </span><span style=""> </span>c12</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify;">OA<span style=""> </span><span style=""> </span><span style=""> </span><span style=""> </span><span style=""> </span><span style=""> </span>8<span style=""> </span><span style=""> </span><span style=""> </span><span style=""> </span>0.000<span style="">
</span>0.000<span style=""> </span>A<span style=""> </span><span style=""> </span><span style=""> </span>0.0022619536<span style="">
</span><span style=""> </span>1.505529e-06</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify;">CH2<span style=""> </span><span style=""> </span><span style=""> </span>6<span style=""> </span><span style=""> </span><span style=""> </span><span style=""> </span><span style=""> </span>0.000<span style="">
</span>0.000<span style=""> </span>A<span style=""> </span><span style=""> </span><span style=""> </span>0.0074684164<span style="">
</span><span style=""> </span>3.3965584e-05</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify;">SI<span style=""> </span><span style=""> </span><span style=""> </span>14<span style=""> </span><span style=""> </span>0.000<span style=""> </span>0.000<span style="">
</span>A <span style=""> </span><span style=""> </span><span style=""> </span>0.01473796<span style=""> </span><span style=""> </span>2.2193521e-05</p>
<p class="MsoNormal" style="text-align: justify;"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-bottom: 6pt; text-align: justify;"><b style="">[ nonbond_params ]<o:p></o:p></b></p>
<p class="MsoNormal" style="margin-bottom: 6pt; text-align: justify;">i<span style=""> </span><span style=""> </span><span style=""> </span>j<span style=""> </span><span style=""> </span>func<span style="">
</span>c6<span style=""> </span><span style=""> </span><span style=""> </span>c12</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify; line-height: normal;">SI<span style="">
</span>OA<span style=""> </span><span style=""> </span><span style=""> </span>1 <span style=""> </span><span style=""> </span>0.0000000<span style=""> </span><span style=""> </span><span style=""> </span>0.00000000</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify; line-height: normal;">SI<span style="">
</span>CH2<span style=""> </span><span style=""> </span>1<span style=""> </span><span style=""> </span>0.0000000 <span style=""> </span><span style=""> </span>0.00000000</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify; line-height: normal;">SI<span style="">
</span>CH3<span style=""> </span><span style=""> </span>1<span style=""> </span><span style=""> </span><span style=""> </span>0.0000000
<span style=""> </span><span style=""> </span>0.00000000</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify; line-height: normal;"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify; line-height: normal;">What I did is to run 2 different simulations in NVT ensemble. In the <i style="">first</i>, I multiplied by 10 the c6, c12
values of Si in the [atomtypes ] <span style=""> </span>and in
the <i style="">second</i> I multiplied (the initial
values again) by 100. In both cases I didnąt change the values on the [nonbond_params
].</p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify; line-height: normal;">I would expect that in both cases there should be no adsorption of the
polymers in the substrate, since I <span style=""> </span>change the interaction between the substrate and
the polymers in the [nonbond_params ] equal to zero.</p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify; line-height: normal;">What I observed is that after 50000 steps with 2 fs time step the
polymers in the second case adsorbed to the surface.</p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify; line-height: normal;">Can anybody help me or explain me why is this happening?</p>
<p class="MsoNormal" style="margin-bottom: 2pt; text-align: justify; line-height: normal;"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify; line-height: normal;">Thanks in advance</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify; line-height: normal;"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify; line-height: normal;">Chrysostomos</p>
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