Hi,
Actually I think that although the .atp file seems to be used, the
masses in the ffamberxxnb.itp file must be changed from the zero values
to the correct ones: when I ran a simulation without changing them I got
infinite velocities and which did nor happen when I changed the masses
to the correct ones.
Thanks,
George
David van der Spoel wrote:
Maik Goette wrote:
David
I think, I should not contradict to one of the developers, but if
your statement is true:
1. Where, in fact, are the masses coming from (the masses in the
amberFF port can only be found in the atp, as far as I know)?
2. Why does GROMACS complain about missing atoms in the atp-file, if
I add a new atom type to the nb-section?
Just out of curiosity...
Hm, no problems contradicting me at least... I presume you're right.
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