[gmx-users] Re: Adding New Residue to the Gromos 53.6 ff
jmsstarlight at gmail.com
Sun Aug 5 20:31:41 CEST 2012
1) The error was because I've used topology of the CRO generated by
the ATB in the ITP form in the RTP file.
E.g in RTP file I've found that [ atoms ] is simple
C C 0.450 1
when in my ITP its more complicated
7 C 1 CRO C1 5 0.089 12.0110
the main difference is that RTP havent atom order where in IPT file
the order of each group is specified.
Is there any way to convert ITP back to RTP form ?
2) I've used specbond.dat to define covalent bonds between C and N
termi of chromophore and corresponded termi of the djacent residues (
in GFP chromophore is covalently linked in the midle of the alph helix
of that protein in both ends)
2012/8/5, Mark Abraham <Mark.Abraham at anu.edu.au>:
> James Starlight wrote
>> Dear Gromac's users!
>> I'm working with the GFP protein which has chromophore (CRO) group
>> which is covalently bonded to the protein. I want to add new residue
>> to the Gromos 53.6 ff. by means of algorithm described here.
>> For that I've coppied files to my local work dirr and modify all of
>> them in accordance to the above tutorial- I've coppied .itp of CRO to
>> the aminoacids.rtp
>> [ CRO ]
>> [ atoms ]
>> I've defined bonds of the djacent real amino acids in the specbond.dat
> Seems dangerous from my memory of GFP. You should probably be making a
> single residue for the whole chromophore, in which case a model that does
> not need specbond.dat is possible.
> James Starlight wrote
>> Finally I've defined CRO (as the protein) in the residuetypes.dat
>> When I've try use pdb2gmx I've obtain error
>> Fatal error:
>> Residue 'CRO' not found in residue topology database
>> What I've done wrong?
> and its links don't help, you'll have to inspect carefully your output from
> pdb2gmx for clues.
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