Hi, I want to simulate a small organic molecule with water. If I only do tleap -s -f leaprc.gaff, and load the pdb file containing the both molecules, then leap will not create prmtop and inpcrd file. The error is something like Amber could not find type HW.
So what I did was load leaprc.gaff, then the prep files for the small organics, and then I did loadamberparams parm10.dat, before I load the pdb file. Will the parameter for the small organic be from GAFF, or parm10 if I do it this way. If not, is there another way to create this mixture?
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Mohd Farid Ismail
Graduate Student
Dept. of Chemistry/Biochemistry
University of Oklahoma
Norman 73019
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Received on Sat Jan 26 2013 - 02:00:03 PST
