AMBER Archive (2003)

Subject: VdW in FEP

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Dear AMBER users,
I'm attemting to perform FEP calculations on alkane solvated in POL3 water box (Gibbs, AMBER7). Electrostatic contributon are calculeted with no problems, but VdW contribution calculations are being terminated (Routine TORCON failed). I use ntc=3. Decrease of DT didn’t help. Does anybody have any idea, how to improve this situation?

Thanks for any help,
Ekaterina Nikitina

• Next message: Peter Anderson: "mpirun problem: no rsh"
• Previous message: Nick Polfer: "Flag for antechamber"
• In reply to: David A. Case: "Re: VdW in FEP"
• Next in thread: ENikitina: "Ar as a solvent"
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