[gmx-users] pdb2gmx - gromacs 3.2

[Erik Lindahl]

Hi,

This is a bug - we decided in the last minute that it would be nice to 
have the interactive selection by default if you didn't provide any 
forcefield option, but of course we forgot to add back the FF.dat 
file...

This will be fixed in 3.2.1 shortly..

David posted a copy of FF.dat to the list about a week ago, but you can 
also just copy it from gromacs-3.1.4.

Cheers,

Erik

On Feb 16, 2004, at 9:50 PM, Jay Mashl wrote:

>
> You can actually choose the force field by using the -ff option, e.g.,
>
> pdb2gmx -ff G43a2 -f file.pdb -o file.gro
>
> Jay
> ---
> Jay Mashl
> Computational Biology
> Natl Ctr for Supercomputing Applications/
>   Beckman Institute
> University of Illinois
>
>
> On Mon, 16 Feb 2004, Peter Zoon wrote:
>> I had the same problem, just copied the file from a previous version
>> seems to work fine me
>>
>> Cheers
>> Peter
>>
>>> The pdb2gmx command gives the following result:
>>>
>>> Fatal error: Library file FF.dat not found in current dir nor in 
>>> default
>>> directories.
>>> (You can set the directories to search with the GMXLIB path 
>>> variable.)
>>>
>>>
>>> But the 'locate' command doesn't find any FF.dat file installed. The
>>> installation process seems to be sucessful so I don't understand. Any
>>> sugestions??
>>>
>>> Thanks
>>> Herbert
>>>
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