[gmx-users] add a new force field to the pdb2gmx list

Jia Haitao jiahaitoo at gmail.com
Wed Dec 1 05:55:01 CET 2010


No, I did not miss any files in direction .ff. I even add a ffpolycg.itp
in ../$GMXLIB. Is there any file like FF.dat ?

2010/12/1 Mark Abraham <Mark.Abraham at anu.edu.au>

> On 1/12/2010 3:17 PM, Jia Haitao wrote:
>
>> Dear all,
>>    I have constructed a new CG force field named "polycg",  and added them
>> to direction ..$GMXLIB/polycg.ff. Can anybody tell me how to add my new
>> force field to gromacs default force field list, in case I can use it to
>> convert pdb files in program pdb2gmx.
>>    My gromacs version is 4.5. There is not FF.dat file in direction
>> $GMXLIB any more.
>>   I will be very appreciate for your help.
>>
>
> Look at the contents for the other force fields. There's probably something
> you don't have, like forcefield.doc
>
> Mark
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