Hi all!
I was trying to use OPLS force field to perform the molecular dynamics and got some trouble.
i have loaded both the opls_parm.dat and three other opls related prep files ("opls_uni.in" "opls_unict.in" "opls_unint.in"), and also, added some new atom types in the addatomtype section in leaprc file, but leap still cannot recognized the united atom type "CK". The error messages is
"
For R<PHE.1> A<...> could not find atom type CK
....
"
i've asked similar questions and get useful suggestions but this problem is still exists.
Is anyone know how to solve this problem?Thanks vesy much!
wl
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Received on Wed Jul 21 2004 - 06:53:01 PDT
