[gmx-users] GROMOS87 and CHARMM27
Peter C. Lai
pcl at uab.edu
Mon Apr 16 17:53:22 CEST 2012
On 2012-04-16 08:26:00AM -0700, Shima Arasteh wrote:
> Dear GROMACS users,
> I reproduced the results of a protein-membrane system by using force field GROMOSE87. This protein forms ion channel in membrane.
> Now if I wanna study the ion conduction through this channel using force field CHARMM27 in umbrella sampling method, is it possible? Can I use the results of the system simulation which has been derived by GROMOS87?
By definition, switching to a different forcefield like that usually requires
the regeneration of the system's topology, so your new system will be
different from your old one anyway. In addition, you may need to rename the
atoms in the coordinate files obtained from previous gromos runs to match
those in the charmm27 residue files.
Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
(205) 690-0808 |
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