These are atom in pdb file created by prmtop and prmcrd file
ATOM 19 NZ LYS 1 4.276 -10.098 -10.487
ATOM 21 HZ2 LYS 1 4.986 -10.598 -11.003
But when I checked the system there was no close contact between these atom
before minimization
To resolve this problem what I should do?
>> Coordinate resetting (SHAKE) cannot be accomplished,
>> deviation is too large
>> NITER, NIT, LL, I and J are : 0 2 2 19 21
>
> What are atoms 19 and 21? The problem seems to be there in both
> shake failures.
>
> Bill
>
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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Tue Jun 22 2010 - 13:30:08 PDT
