Dear amber users,
I am trying to implement a modified vdw potential in sander of amber 10 with
a desolvation barrier (~r^10). In this case, a 6-10-12 form of potential is
used.
I plan to achieve this by editing the prmtop, %FLAG LENNARD_JONES_ACOEF,
%FLAG LENNARD_JONES_BCOEF, %FLAG LENNARD_JONES_CCOEF (this term is added)
and correspondingly add another array in the src code cn1(),cn2(),
cn3()(this array is added).
I have a problem reading the third array correctly. Compilation stopped with
"Segmentation fault", and I printed out the arrays, they were all 0. I
mainly changed the file rdparm.f and changed the integration force in
ew_directe.h and short_ene.f. Is there anyone who has some idea about what
need to pay attention when trying to read ? Any help is appreciated.
Sincerely,
Pengzhi
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Received on Sat Sep 28 2013 - 16:00:04 PDT
