Charmm

We are getting Charmm and NAMD setup with our favorite protein. Actually this was initially done last year but I am getting John to finish the project because I have not had the time. The build, solvation, and first minimization ran today.
JWC

A Modified Nuclear Magnetic Resonse Pulse Program for Our Bruker 800

Well, I have had the chance to get into some pulse programming because a NOESY-HQSC experiment that we need required the 3D program to be modified to a 2D version. The 1H / 13C correlation for this experiment is through a double inept transfer with 13C (and 15N) filter in the F1 dimension. The primary change in the pulse program was to remove the F2PH(ip3, id10) macro call and to change the arguments for the F1PH macro call

original lines:
F1PH(rd10 & rp3 & ip7 & ip13, id0)
F2PH(ip3, id10)

new line:
F1PH(ip7 & ip13, id0)

This effectively removed the increment on id10 and reduced the experiment to two dimensions. In addition the placement of the unblanking of the gradient was moved to just before the initial 90 degree pulse on proton (p1) based on correspondence with Dr. Rainer Kuemmerle at Bruker.


1 ze
d11 pl12:f2
2 d11 do:f2
3 d1 pl1:f1
50u UNBLKGRAD <--- This is the new line
(p1 ph1)
p19:gp4
d16
DELTA2
(p15:sp18 ph1):f2

# ifdef LABEL_CN
DELTA3 pl3:f3
(center (p2 ph2) (p22 ph1):f3 )
# else
DELTA3
(p2 ph2)
# endif /*LABEL_CN*/

DELTA4
p19:gp4
d16 pl2:f2
(p1 ph11)

I am also looking into the spectra that I collected last fall to see what parameters need better optimization.