Hi Nayef,
the next may be useful from technical point of view.
if you add the option -p with topology file as an argument to given genion
options you don't have to edit the topology file by hand.
for example
genion –s fws_em.tpr –o fws_ion.gro –nname CL- –nn 2 –g fws_ion.log -p
fws.top -pname N
Dear all,
is there a way to calculate patencial energy at a user defined point in a
simulation box.
Thanks,
Peicho.--
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