[gmx-users] QM/MM calculation
mahnam at ibb.ut.ac.ir
Mon Feb 20 10:11:13 CET 2006
In the name of God
I want to do QM/MM calculation with Gromacs .when I do QM/MM calculation
according to QM/MM tutorial (www.Gromacs\QM\QM-MM tutorial.htm),it says :
"atomtype LA and XX not found" and when I change LA and XX to DUM ,it says :
"No default Connect Bonds types" , it seems that Gromacs dont recognize QM
groups. Would you please tell me how can I do this task?.
Thank you very much in advance
Institute of Biochemistry and Biophysics (IBB)
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