I added this to the xconst routine for doing something similar,
you can use it as an example:
! add restraint to keep atom 1019 below 10.0 in the Y axis
#ifdef MPI
if (mytaskid.eq.0) then
#endif
! force constant
wt = 1.0
! atom 1019
i=1019
I3 = 3*I-3
if (x(i3+2).gt.10.) then
AY = X(I3+2)-(10.)
WY = WT*AY
EADD = WY*AY
ECON = ECON+EADD
F(I3+2) = F(I3+2)-(WY+WY)
endif
Myunggi Yi wrote:
> Dear Amber user,
>
> I'd like to restrain some atoms at a certain value (z=5.0) along
> the z-axis with a harmonic potential during simulations.
> The source code is so complicated for me.
> Would you give me some draft or orientation for adding
> my own potential to the sander code?
>
>
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Received on Sun Jul 30 2006 - 06:07:09 PDT
