Hi
For one molecule, will Gromacs give the same set of force field
parameters to this molecule no matter this molecule is put in water or
in vacuum?
The bond length, the bond angle, and the dihedral angles of the same
molecule will be different in water and in vacuum.
So, will the force field param
Please don't post to the users list and the developers list
simultaneously with the same question. I think this is more
appropriately a users list question. I guess if you also get a reply
on the developers list then it pays to post to both, but the idea is
to put it only in one space.
H
Interesting, I was not aware of that. For the simulations that I was discussing, we did not see that type of
collapse on the 10ns timescale, although we started from extended structures and used very high temperatures
since we were only interested in using MD as one of many methods to generate a
Quoting Chih-Ying Lin <[EMAIL PROTECTED]>:
> Hi
> For one molecule, will Gromacs give the same set of force field
> parameters to this molecule no matter this molecule is put in water or
> in vacuum?
Depending on what's defined within the specific force field, yes. For example,
ffG43b1 is a "vac
Chih-Ying Lin wrote:
Hi
For one molecule, will Gromacs give the same set of force field
parameters to this molecule no matter this molecule is put in water or
in vacuum?
The bond length, the bond angle, and the dihedral angles of the same
molecule will be different in water and in vacuum.
So, wil
[EMAIL PROTECTED] wrote:
Please don't post to the users list and the developers list
simultaneously with the same question. I think this is more
appropriately a users list question. I guess if you also get a reply on
the developers list then it pays to post to both, but the idea is to put
it o
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