So, I've now got a program that seems to be able to parse an AMBER prmtop
file and print out a new one, with at least one new bond, that will be
properly read and used by AMBER. A new bond is defined by:
1.) Dealing with the bonds:
- Incrementing NUMBND by 1.
- Incrementing NBONH by 1.
- Adding the stiffness and equilibrium length of the new bond
to the BOND_FORCE_CONSTANT and BOND_EQUIL_VALUE fields, respectively. I
just use 100 kcal/mol-A^2 for the stiffness, because I don't expect it to
matter if the bond length is to be constrained. The new values for
stiffness and length are added at the end of their respective parameter
lists, so the new bond index number is the new value of NUMBND.
- Adding the new bond to the very end of the BONDS_INC_HYDROGEN list.
Inserting a bond between atoms 3 and 17 for a topology that ORIGINALLY had
39 bond stiffness/equilibrium values (and now has 40 including my new
bond) would imply I add " 9 51 40" to the end of the
BONDS_INC_HYDROGEN list.
2.) Dealing with the exclusions:
- Making space for the new exclusion in the excluded atoms list and
catalogging it there.
- Incrementing the number of exclusions for the lower-numbered atom in the
bond (i.e. adding a bond between atoms 3 and 17 implies I increment the
number of exclusions for atom 3 by 1).
- Incrementing the total number of exclusions by 1.
As I said, the resulting file can be read by AMBER and it appears that a
new bond I introduce in this way have some effect. However, the new bond
is not being SHAKE-constrained like I want it to be. Since I have added
this bond to the "BONDS_INC_HYDROGEN" field I am running with ntf = 2, ntc
= 2 to turn on SHAKE for bonds containing hydrogen. Apparently, however,
this is not sufficient. Another thing that I'm confused about is that the
stiffness I enter for the new bond does not appear to have any effect, but
the equilibrium length I enter does--if I insert a bond between two atoms
and then run some MD and monitor the distance between those atoms, I can
compare it to the result obtained with the original topology. Doing so, I
find I can pull those atoms closer together or push them further apart by
inserting a bond that is shorter or longer than the initial distance
between the atoms.
I think I'm really close to having this working. Hoping anyone can point
out where I may have gone wrong...
Thanks,
Dave
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Received on Sun Feb 24 2008 - 06:07:50 PST
