On Wed, Dec 25, 2013 at 11:12 AM, Saeed Nasiri <s.t.nasiri.gmail.com> wrote:
> Dear All
>
> I have a question about the parameter file for example for BMI ion (organic
> cation in ionic liquids). In the parmchk step we calculate the new
> parameters and save in the frcmod.bmi (for example) file. If the *-a y
> *option
> is added to parmchk all of the parameters (all of them) is printed to the
> file. If I change some of the old parameters in the frcmod.bmi file and run
> MD simulation the old parameters are used or the modified parameters in the
> frcmod.bmi file?
>
The parameters from the frcmod.bmi file that you loaded into tleap to
create the topology file will be used.
You can also use ParmEd or rdparm to check the topology files and verify
that the parameters are actually what you intended them to be.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Dec 25 2013 - 12:30:02 PST
