[gmx-users] problem with force fields while running membrane protein simulation

Mark Abraham Mark.Abraham at anu.edu.au
Fri Feb 4 09:58:20 CET 2011

On 4/02/2011 7:54 PM, Mohana lakshmi wrote:
> Dear all and Justin...
> I am trying to do membrane protein simulation by following justin's 
> tutorial using gromacs 4.5.3 version.  I selected ffG53a6 force field 
> and pasted the content of lipid.itp file to the corresponding files as 
> per the instructions in the tutorial but i got error (Fatal error: 
> Atomtype CA not found) while running grompp command.
> I tried some other options by selecting different forcefields but the 
> problem persist. I think gromacs is not accepting the file after 
> modifications.  Please kindly help me in this regard...

Don't try force fields randomly. You will normally be able to use one of 
a very few possibilities, and preferably exactly the right one. I can 
only suppose you haven't followed Justin's tutorial instructions closely 


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