Dear Amber-Users,
since a couple of days I'm in trouble with some mm_pbsa calculations (input
parameters are GC 0, ALA 0, DC 1; MM 1, GB 1, PB 0, MS 0, NM 0; .GB IGB 2,
GBSA 2 . ).
There is a Zn atom in my protein and once starting the run, sander give's me
an Error about Zn as bad atomtype.
I searched the mailing list and added the lines
else if (atype == 'Zn' .or. atype == 'ZN') then
x(L165-1+i) = 1.22d0 + 1.4d0
in readmd.f (section for gbsa = 2 ) and
"Zn" ==> 1.220 + 1.400,
in mm_pbsa_caleneent.pm and also recompiled the whole amber9 suite with all
bug-fixes available.
But the error still occurs. I looked up my input-files and the atom type
written there is 'Zn' as I implemented in the code. Does anyone have a
further idea, how to solve this problem?
With kind regards,
Stephan
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Received on Fri Jan 08 2010 - 00:30:03 PST
