From: yandong Huang (ydhuang2727_at_163.com)
Date: Thu Aug 12 2010 - 08:52:33 CDT
Dear everybody,
Do anybody use CMAP to correct backbone energy surface?
if do, please tell me how to abstract the grid correction data in the CHARMM parameter file for bi-cubic interpolation function as follows:
CMAP
! 2D grid correction data. The following surfaces are the correction
! to the CHARMM22 phi, psi alanine, proline and glycine dipeptide surfaces.
! Use of CMAP requires generation with the topology file containing the
! CMAP specifications along with version 31 or later of CHARMM. Note that
! use of "skip CMAP" yields the charmm22 energy surfaces.
!
! references
!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Accurate Treatment of
!Protein Backbone Conformational Energetics in Empirical Force Fields, Submitted
!for publication.
!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Improved Treatment of the
!Protein Backbone in Empirical Force Fields, Journal of the American Chemical
!Society, In Press.
! alanine map
C NH1 CT1 C NH1 CT1 C NH1 24
!-180
0.126790 0.768700 0.971260 1.250970 2.121010
2.695430 2.064440 1.764790 0.755870 -0.713470
0.976130 -2.475520 -5.455650 -5.096450 -5.305850
-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
-2.335350 -2.010440 -1.608040 -0.482250
!-165
-0.802290 1.377090 1.577020 1.872290 2.398990
2.461630 2.333840 1.904070 1.061460 0.518400
-0.116320 -3.575440 -5.284480 -5.160310 -4.196010
-3.276210 -2.715340 -1.806200 -1.101780 -1.210320
-1.008810 -0.637100 -1.603360 -1.776870
Thanks,
Pardon, It's my first time to use CAMP
Best regards,
Yandong
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