AMBER Archive (2003)

Subject: VdW in FEP

• Next message: Wu Yingliang: "May I get you help from new user of amber?"
• Previous message: Joseph Maxwell: "Amber Installation on Octane"
• Next in thread: David A. Case: "Re: VdW in FEP"
• Reply: David A. Case: "Re: VdW in FEP"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

Dear Amber users,
I’m running some free energy calculations with Gibbs (FEP) and I face problem with non-electrostatic contribution calculation. Can you help me to define the van-der-Waals parameters in perturbated molecule (I haven’t found such option in xLEaP)?

Thanks for any help,
Ekaterina Nikitina

• Next message: Wu Yingliang: "May I get you help from new user of amber?"
• Previous message: Joseph Maxwell: "Amber Installation on Octane"
• Next in thread: David A. Case: "Re: VdW in FEP"
• Reply: David A. Case: "Re: VdW in FEP"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]