On Thu, Mar 17, 2005, Claudio Morgado wrote:
>
> I was reading the QMMM simulation tutorial and noticed that
> there is no restraint energy in the output files, even though
> the calculations were done using a weak restraint force (fcap =
> 1.5). I know this was fixed for sander (patch 33) but it seems
> that there is no patch for sander.QMMM. I can see no reason why
> these hybrid calculations shouldn't have a restraint energy
> term, but if I'm wrong please let me know!
This was an oversight.. Here is a patch for forcecp.f:
*** forcecp.f 2004/02/17 17:19:07 7.13
--- forcecp.f 2005/03/17 15:57:23
***************
*** 315,321 ****
! ----- CALCULATE THE CAP FORCE IF NECESSARY -----
! if(ifcap > 0) call capwat(natom,x,f)
vir(1) = vir(1)+0.5d0*molvir(1,1)
vir(2) = vir(2)+0.5d0*molvir(2,2)
vir(3) = vir(3)+0.5d0*molvir(3,3)
--- 315,324 ----
! ----- CALCULATE THE CAP FORCE IF NECESSARY -----
! if(ifcap > 0) then
! call capwat(natom,x,f,ecap)
! ene(20) = ene(20) + ecap
! end if
vir(1) = vir(1)+0.5d0*molvir(1,1)
vir(2) = vir(2)+0.5d0*molvir(2,2)
vir(3) = vir(3)+0.5d0*molvir(3,3)
I'll post this to the web site as well. Thanks for the report!
[Note that this change only affects the printed energies in the output file;
any trajectories run without this patch should still be correct, although
temperature regulation might be very slightly affected.]
....regards.....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Mar 17 2005 - 16:53:00 PST
