Hello,
I am trying to restrain Na+ to a specific position (0.487, 1.620, 1.620) of
my box of dimensions 3.2418 X 3.2418 X 3.2418 nm. The box is also full of
253 THF molecules. I added the following to the bottom of my .itp file:
#ifdef POSRES
#include posre_Na+.itp
#endif
I wrote the
Jennifer Casey wrote:
Hello,
I am trying to restrain Na+ to a specific position (0.487, 1.620, 1.620)
of my box of dimensions 3.2418 X 3.2418 X 3.2418 nm. The box is also
full of 253 THF molecules. I added the following to the bottom of my
.itp file:
#ifdef POSRES
#include
Jennifer Casey wrote:
Thank you so much for your quick response.
I have attached my .itp, and .top files. I think that the if statement
was originally in the wrong spot, but after changing in and running an
energy minimization, there is still some drifting - the Na+ moves to
(0.566,
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