Re: amber-developers: Added frcmod.ff03

From: David A. Case <>
Date: Tue, 11 Nov 2003 10:19:16 -0700

On Mon, Nov 10, 2003, Yong Duan wrote:
> Just added frcmod.ff03 to the tree. Parm03.dat, which has a few minor
> changes relative to parm99.dat, should be depreciated soon. Now
> leaprc.ff03 will load
> parm99.dat +
> frcmod.ff03 +
> all_nucleic94.lib +
> all_aminoct94.lib +
> all_aminont94.lib
> I will replace the latter two with updated C- and N- libs. It now can
> work on proteins (not just small ACE- and -NMR terminated peptides).
> Still kept leaprc.ff03.old around, just in case ...

Thanks, Yong! Since we are moving towards the new naming scheme, maybe
this is a good place to start. My understanding from our discussion in
July was the following:

1. all_nucleic94.lib should not be loaded. We are splitting the protein
   and nucleic acid stuff into separate files. Since ff03 is just for
   proteins (as I understand it), you should just load protein files

2. Correspondingly, I think this new file should be called
   to identify it as a protein-only file. [There was talk at the meeting
   about removing the "leaprc" prefix, but I now think it should remain:
   it identifies the type of file, and has a fair amount of history behind
   it. It probably would have been better to have a suffix rather than a
   prefix, but I am not inclined to change at this point.
   Comments/suggestions are solicited. ]

3. Just a note: although not mentioned above, Yong's file also loads
   all_amino03.lib, which has all of the new charge model.


David A. Case                     |  e-mail:
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Received on Wed Apr 05 2006 - 23:50:07 PDT
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