[gmx-users] Re: The problem of converting CGenff parameters to those of Gromacs

[spin]

Thank you, Peter.

Do you mean that the [atomtypes] section is not important? In other words,
Gromacs will skip them if the data have been given in [pairtypes] section,
isn't it? I have type the follow command:

/pdb2gmx -f *.pdb -o *.gro -p *.top -ss -his 
grompp -v -f vac-min.mdp -c *.gro -p *.top -o vac-min.tpr/

The first are successful, but the second failed. The error information is :

/Fatal error:
Atomtype CG301 not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors/

I tried to add the CG301 to [atomtypes], and typed the command again, but it
gave me next atomtype XX not found. It seems that I have to add all CGenFF
atomtypes manually. 

I thought that it is due to the absence of atomtypes information. Because
David's script did not give me the atomtypes information. I don't know why
it was.

I tried to add the CG301 to [atomtypes], and typed the command again, but it
gave me next atomtype XX not found. It seems that I have to add all CGenFF
atomtypes manually. 



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