hi all
My system has several magnesiums. Before I was using leaprc.ff03.r1 and had
no problem generating prm files. Now I'd like to switch to ff10. I did some
research online and realized that I need to load specific ion types which
depends on the water model (though that seems designed for monovalent ions
only). So this is what I used:
xleap -f leaprc.ff10
then: loadAmberParams frcmod.ionsjc_tip3p
It worked fine for the counterions (Na+). However I still have troubles
with Mg+. I can load the pdb file and save the pdb file with no problem:
complex=loadpdb prot.pdb
check prot.pdb
savepdb complex complex.pdb
These all worked fine until i tried to save the parm file:
saveamberparm complex complex.prm complex.crd
The program complains:
For atom: .R<Mg+ 1030>.A<Mg+ 1> Could not find type: Mg+
.
.
.
So any more specific param files that I need to load? Thanks a lot!!
Victor
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Received on Mon Oct 31 2011 - 09:00:03 PDT
