[gmx-users] GROMOS87 and CHARMM27

[Shima Arasteh]

So, I can not use the coordinates of the output files of gromos runs. Right?


________________________________
 From: Peter C. Lai <pcl at uab.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Monday, April 16, 2012 8:23 PM
Subject: Re: [gmx-users] GROMOS87 and CHARMM27
 
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.

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