Dear all AMBER experts:
I want to do the QM/MM MD simulation for my system containing lanthanide elements. But I find that AMBER can not recognize the lanthanide elements, also it can not recognize the actinide elements. I check the source code, and I search some code of qmmm_module.F90 in sqm directory:
! Lanthanides are not supported.
! Actinides are not supported.
if( Upcase(atom_name(1:1)) .eq. 'A' ) then
if(atom_mass > 24.0d0 .and. atom_mass <= 28.0d0) then
atomic_number = 13 !Aluminium
elseif(atom_mass > 35.0d0 .and. atom_mass <= 40.0d0) then
atomic_number = 18 !Argon
elseif(atom_mass > 73.0d0 .and. atom_mass <= 77.0d0) then
atomic_number = 33 !Arsenic
elseif(atom_mass > 106.0d0 .and. atom_mass <= 109.0d0) then
atomic_number = 47 !Silver
elseif(atom_mass > 195.0d0 .and. atom_mass <= 199.0d0) then
atomic_number = 79 !Gold
elseif(atom_mass > 208.0d0 .and. atom_mass <= 212.0d0) then
atomic_number = 85 !Astatine
else
localErrorFlag=.true.
endif
......
Then I try to change some code to make sure AMBER can recognize the lanthanide and actinide elements. But it can not work. Can anyone give me a help about the QM/MM MD simulation for the system containing lanthanide and actinide elements? I will be very appreciated!
With my best regards,
Junbo
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 13 2017 - 19:30:03 PDT
