[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization.
jalemkul at vt.edu
Fri Aug 21 00:52:17 CEST 2015
On 8/20/15 6:05 PM, 折晓会 wrote:
> Thank you professor Justin! I solved this error which comes from the decimals of the box dimensions. Initially, my box dimensions are 4.5*4.5*16 nm3 and the local pressure calculation does not work, but after I change them to be integers 4*4*16 nm3 in the gro file, the simulation works. It is strange for me. I do not know why.
I fail to see how making the box smaller solves a "box too small" error, and
moreover, making changes like this is going to affect the results. Don't
consider this a solution. Probably an indication of a bug. So you're just
reading in a .gro file? Does a single coordinate file trigger the error before,
or was that from an actual trajectory?
> Best wishes,
>> Date: Thu, 20 Aug 2015 16:44:58 -0400
>> From: jalemkul at vt.edu
>> To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization.
>> On 8/20/15 4:01 PM, 折晓会 wrote:
>>> Thank you professor Justin! I solved this error with your suggestion.
>>> When I use mdrun -rerun to calculate the local pressure, another error occurs:
>>> Fatal error:
>>> Rerun trajectory frame step 600000 time 600.000000 has too small box dimensions
>>> What does this mean?
>> It means your box is too small. What are the box dimensions in that frame, and
>> what are the cutoffs you are using?
>> Justin A. Lemkul, Ph.D.
>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 629
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>> Gromacs Users mailing list
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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