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From: 대학원/일반대학원 생명과학부 (ihc0213_at_yonsei.ac.kr)
Date: Mon Dec 10 2018 - 00:51:33 CST

Dear All NAMD users,

Hello,
I read FEP tutorial and am trying to apply it to my test sets.

PDB ID: 1ENH
Mutation: K52 to ALA

I made psf file of '1ENH' with 'Automatic PSF Builder' in VMD.
And then, I solvated the structure with 'Add Solvation Box'.
I mutated K52 to ALA and made FEP files with 'Mutator'

In linux, I ran 'equilibrium.namd' modified for my test-set.

I got the output error like this,

FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB1
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB1

What should I do to fix this error and run my test set ?

Thank you!

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