Dear All,
We have the AmberTools12:
amber12/dat/leap/cmd/leaprc.ff99SB
addAtomTypes {
...
{ "CL" "Cl" "sp3" }
{ "BR" "Br" "sp3" }
...
}
amber12/dat/leap/parm/parm99.dat
Cl 35.45 1.910 chlorine (Applequist)
Br 79.90 2.880 bromine (Applequist)
FE 55.00 iron
Zn 65.4 Zn2+
-> the atom types CL/BR in leaprc.ff99SB are not compatible with Cl/Br
in parm99.dat; this was corrected in leaprc.ff10
then why defining 'FE' and ... 'Zn' as atom types... where is the rational?
and F & others are missing in the MOD4 section of parm10.dat...
regards, Francois
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Received on Mon Nov 18 2013 - 03:00:02 PST
