Hi
I am trying to parametrize a novel residue with copper and is bound to
a nitrogen atom - I try to minimize my model but it is that through
xleap it does not recognize the atom types as I get the following
error
> loadamberparams His100/hr1.frcmod
Loading parameters: ./His100/hr1.frcmod
Reading force field modification type file (frcmod)
Reading title:
## Parameters
(UNKNOWN ATOM TYPE: UA)
(UNKNOWN ATOM TYPE: CU)
I have the following statements in my frcmod file
## Parameters
MASS
UA 14.01
CU 65.36
...
...
...
..
NONBON
UA 1.824 0.17
CU 1.740 1.14
when I try to look at the structure it does not recognize the atoms -
they look really strange
I have been using the tutorial by Ross Walker but I might be missing a
newline or something like that?
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Received on Thu Feb 24 2011 - 13:30:04 PST
