jayant james wrote:
hi!
I am attempting to run a distance & position restrained simulation
in water. The distance and position restraining files are
called from the *.top file as posres.itp and disres.itp. After a 200ps
run I do not see the distance nor position restraining kicking in. I am
not sure if I have specified every thing correctly. I have pasted
essential parts of the topology file, em.mdp, pr.mdp, disres.itp and
posres.itp. Awaiting your feedback
Thanks
Jayant James
TOP FILE
; Include Position restraint file
#ifdef POSRES
;include "posre.itp"
#endif
;include"disres.itp"
Putting semicolon in front of the line effectively turns off that line.
Regards,
Yang Ye
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