FEP atom velocity.

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

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

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