FEP atom velocity.

From: Aashish Bhatt (aashish.ph16221_at_inst.ac.in)
Date: Mon Aug 20 2018 - 01:10:35 CDT

• Next message: Gerard Rowe: "MOPAC Point Charges"
• Previous message: Mani Kandan: "Induced Electric filed and Electrostatics - Reg"
• Next in thread: Brian Radak: "Re: FEP atom velocity."
• Reply: Brian Radak: "Re: FEP atom velocity."
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear Sir

I want to know free energy of ion with serine nitrogen. I have followed
Crown ether example in FEP tutorial.
When i select atoms i got the error below. I am littile bit confusing i
have not select atom 32438 for free energy calculation.

ERROR: Atom 32438 velocity is -nan -nan -nan (limit is 5000, atom 116 of
281 on patch 50 pe 3)
ERROR: Atom 32439 velocity is -nan -nan -nan (limit is 5000, atom 117 of
281 on patch 50 pe 3)
ERROR: Atom 32440 velocity is nan nan nan (limit is 5000, atom 118 of 281
on patch 50 pe 3)
ERROR: Atoms moving too fast; simulation has become unstable (3 atoms on
patch 50 pe 3).
ERROR: Exiting prematurely; see error messages above.

Can you suggest me how can performed FEP in a right way.

Regards

Aashish Bhatt

• Next message: Gerard Rowe: "MOPAC Point Charges"
• Previous message: Mani Kandan: "Induced Electric filed and Electrostatics - Reg"
• Next in thread: Brian Radak: "Re: FEP atom velocity."
• Reply: Brian Radak: "Re: FEP atom velocity."
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:22 CST