Hello David,
Quoting case <case.biomaps.rutgers.edu>:
> On Tue, Feb 15, 2011, Bongkeun Kim wrote:
>>
>> I got a following error message when running REMD ...
>
> Is this specific to REMD? Do you get the same error with a simpler run?
>>
Yes, I can see this error when I run a REMD only.
>> This "ERROR IN SETPAR() upon atom distribution" error occurs even with
>> nmropt=0 and I guess it's from the specific sequence such as a
>> sequence starting with GLU AA.
>
> Why do you think it is related to the first amino acid? Do you think it is
> specific to ff03 (say vs. ff99SB?)
>
REMD run fails when loading information and I only tried ff03 and
ff03.r1. This error doesn't depend on nmropt and can be avoid when the
protective groups are added to GLU, such as "ACE GLU ....". I can try
ff99SB in a day or two.
Thank you.
Bongkeun Kim
bkim.chem.ucsb.edu
> ...thanks...dac
>
>
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Received on Wed Feb 16 2011 - 09:30:05 PST
