Re: [AMBER] constant pH simulation ERROR "vlimit exceeded for step"

From: Sangita Kachhap <sangita.imtech.res.in>
Date: Wed, 23 Jun 2010 01:40:37 +0530 (IST)

These atoms are

ATOM 19 NZ LYS 1 4.276 -10.098 -10.487

ATOM 21 HZ2 LYS 1 4.986 -10.598 -11.003

>> 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 - 13:30:03 PDT
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