sa wrote:
Thank you Justin for your response
I have tried g_sigeps with the OM type LJ values (sigma (nm) = 0.3137
and epsilon (kj/mol) = 1.2231 given in Poger et al. Paper (JCC Vol
31, 6, 1117) as an example. Unfortunately i can't retrieve the C6 and
C12 values given for the s
>
> Thank you Justin for your response
>
I have tried g_sigeps with the OM type LJ values (sigma (nm) = 0.3137 and
epsilon (kj/mol) = 1.2231 given in Poger et al. Paper (JCC Vol 31, 6,
1117) as an example. Unfortunately i can't retrieve the C6 and C12 values
given for the same in the GROMOS
sa wrote:
Dear All,
I would like to compute the C6 and C12 LJ terms for the GROMOS 53A6 ff
for a new atom type and incorporate them in my ffnonbonded.itp. Does
anybody know the mathematical expressions used to obtain these terms
from a sigma (nm) and an epsilon (kj/mol) values manually.
Dear All,
I would like to compute the C6 and C12 LJ terms for the GROMOS 53A6 ff for a
new atom type and incorporate them in my ffnonbonded.itp. Does anybody know
the mathematical expressions used to obtain these terms from a sigma (nm)
and an epsilon (kj/mol) values manually.
Thank you for your
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