Hi David,
Here is the read line from rdparm.f that reads this info.
read(nf,fmt) natom,ntypes,nbonh,mbona,ntheth,mtheta,nphih,mphia, &
nhparm,nparm,nnb,nres,nbona,ntheta,nphia, &
numbnd,numang,nptra,natyp,nphb,ifpert,nbper,ngper,ndper, &
mbper,mgper,mdper,ifbox,nmxrs,ifcap,numextra,ncopy
So the extra 2 are numextra and ncopy. ncopy is part of the PIMD / NEB code
while numextra I believe is part of the extra point code.
The documentation should really be updated here. Perhaps the developers of
these sections of the code can volunteer to do it...
All the best
Ross
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|\oss Walker
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> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of David Cerutti
> Sent: Wednesday, October 03, 2007 09:58
> To: amber.scripps.edu
> Subject: AMBER: 31 integers in the first section of a prmtop file
>
> I'm finding the file format key at
>
> http://amber.scripps.edu/formats.html
>
> very useful as I try to parse a prmtop file, but I don't know
> what to make
> of things when I find not 30 integers in the first field
> (where the number
> of atoms, number of atom types, number of bond types, etc.
> are found) but
> instead 31. What's the final integer in that case?
>
> Thanks!
>
> Dave
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Received on Sun Oct 07 2007 - 06:07:11 PDT
