I did the same thing with ff99SB force field and I got the same error.
I guess it doen't depend on the FFs.
I generated input files from tleap by using the following sequence.
sequence {NGLU GLU ARG VAL GLN ASP ASN ILE VAL ASN ARG ILE SER ASP ARG CLEU
}
It worked well with the single MD with pmemd.cuda.
sander.mpi with REMD only has this error and adding ACE cap onto the
first GLU makes me avoid this error.
I hope this could be solved soon.
Thank you.
Bongkeun Kim
Quoting Bongkeun Kim <bkim.chem.ucsb.edu>:
> 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 - 21:00:05 PST
