Dear all,
I am trying to do a free energy decomposition analysis and I encountered a problem
that the parameters for fluorins (atoms in the ligand) are absent, shown as following:
=>> Calculating energy / entropy contributions
Calc contrib for ../snapshot_com.crd.1
Calc MM/GB/SAS
bad atom type: f
/share/apps/amber9/exe/sander -O -i sander_com.in -o sander_com.1.out -c ../snapshot_com.crd.1 -p ../complex.top not successful
What I want to ask is what parameters are needed and if I got how and where should I add them to compute successfully?
Thanks
Jin Tao
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Received on Mon Aug 24 2009 - 11:11:29 PDT
