Dear Amber-users,
I run leap with a Weiner_ff "leaprc" file. I just want to minimize small
organic molecules like NH3(+)CH2CH2 etc...
Then, I wrote a small leap script ; I source it :
MOL = loadpdb toto.pdb
set MOL.1.C1 type CT
etc...
saveoff MOL mol1.lib
saveamberparm MOL prmtop prmcrd
After running the script, I get this kind of "mol1.lib" file :
!!index array str
"TAURIN"
!entry.TAURIN.unit.atoms table str name etc ...
"C1" "" 0 1 131072 1 6 -0.518100
WITHOUT atom types for CT : I get the following error message (in the
leap.log file):
>> set TAURIN.1.C1 type CT
The value must be of the type: String
Then, (i) I write manually the right atom type in the "mol1.lib" file :
!!index array str
"TAURIN"
!entry.TAURIN.unit.atoms table str name etc ...
"C1" "CT" 0 1 131072 1 6 -0.518100
(ii) and run the minimization with the new mol2.lib.
Is it correct to do by this way ?
Why CT atom type is not recognized is this case (it is recognized with
the cornell ff) ?
Thanks a lot,
Regards
Francois
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Received on Thu Nov 18 1999 - 18:17:34 PST
