Hi,
I can't reproduce this error using the given sequence in a standard
REMD run. The error is probably related to something specific in your
input. As Dave has suggested, could you send your groupfile, an input
file, and any other relevant files (such as any files containing
restraint information)? Thanks.
-Dan
On Wed, Feb 16, 2011 at 11:48 PM, Bongkeun Kim <bkim.chem.ucsb.edu> wrote:
> 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 Thu Feb 17 2011 - 05:30:03 PST
