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On 29/03/2011 12:17 AM, sa wrote:
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cite="mid:AANLkTimYRM+nF2-eNJj0-K4POXtqv4BhJ0XQrM9iXjrX@mail.gmail.com"
type="cite">
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<blockquote class="gmail_quote" style="border-left: 1px solid
rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left:
1ex;">OK, Pr van der Spoel, <br>
</blockquote>
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So what is the correct way to obtain LJ C6 and C12 values
given in the [ atomtypes ] and in the [ nonbond_types]
sections of ffnonbonded.itp if I have only the sigma and
epsilon values. <br>
<br>
If understand well [ atomtypes ] section give the comb-rules
for the atom with itself, correct ? And the nonbond_types
section, the comb-rules with the other atoms types. <br>
<br>
So if I take into account only the OM atom, as an example,
why I obtained different values for C6 and C12 terms in the [
atomtypes ] section. <br>
<br>
Thank you again for your help. <br>
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<br>
Section 5.3.3 of the manual goes through this.<br>
<br>
Mark<br>
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