[gmx-users] pdb2gmx for non-proteins
christoph.freudenberger at chemie.uni-ulm.de
Thu Apr 17 11:57:01 CEST 2003
Anton Feenstra wrote:
> Christoph Freudenberger wrote:
>> Hi there,
>> I'm thinking about how to generate the top's for tripodal
>> scaffold-molecules bearing different substituents:
>> The scaffold is an aryl-ring and R1-3 should be arbituary
>> I wonder if it is possible to add rtp-entries for Scaf and
>> the R's and let pdb2gmx do the job.
>> Is pdb2gmx able to handle non-chain-like molecules?
> No and yes. Initially, bonds are only made between consecutive
> residues (as I describe below). Then, there are the 'special
> bonds' from the file 'specbonds.dat', where additional bonds
> are defined. So, you can have bonds genereated 'sequentially'
> e.g. between R1, Scaf and R2, and have a 'specbond' between
> Scaf and R3. Note, that the sequential bonds are always made,
> they are defined in the .rtp, but the specbonds are only
> made if a distance criterium is met (the reference distance
> from 'specbond.dat' +/- 10%). You will still need an .rtp
> entry for R3, of course. (Compare e.g. Cys-Heme and Cys-Cys
Ok, I understand the concept (more or less) now. I think I could
gain some more flexibilty if I use specbonds (e.g. if two or three
R's are equal).
Unforunatly the fileformat is not documented (or I missed it).
Let's see if I guessed it correctly:
CYS SG 1 CYS SG 1 0.2 CYS2 CYS2
CYS SG 1 HEME FE 2 0.25 CYS2 HEME
CYS SG 1 HEME CAB 1 0.2 CYS2 HEME
CYS SG 1 HEME CAC 1 0.2 CYS2 HEME
HIS NE2 1 HEME FE 1 0.2 HIS1 HEME
res atom ? res atom ? cut resnames
name name name name off in
in in rtp
Would you please confirm (or correct) my interpretation and tell me what ? is.
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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