[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization.
shexh19 at hotmail.com
Fri Aug 21 00:05:30 CEST 2015
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.
> 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
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