[gmx-users] Adding new residue to the the force field

Mark Abraham Mark.Abraham at anu.edu.au
Thu Feb 23 03:02:41 CET 2012

On 23/02/2012 6:02 AM, ramesh cheerla wrote:
> Dear gromacs users,
>                                I am adding a new residue to the 
> existing force field in gromacs for that i am using some new atom 
> types i added these atom types to the atomtypes.atp  file  and 
> ffnonbonded.itp and  I am using Buckingham potential for the 
> non-bonded interactions for that i have only A,B&C values, but in the 
> [atomtype] directive of the ffnonbonded.itp file one has to specify 
> the  sigma and epsilon values. How can i get these values ? or can i 
> specify these values as zeros ?

You will be able to use zeroes. You can verify that there's no effect by 
changing the values to ludicrous ones and observing that the simulation 
is the same.


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