[gmx-users] box siz

Justin Lemkul jalemkul at vt.edu
Wed Dec 31 17:31:11 CET 2014

On 12/31/14 4:14 AM, mah maz wrote:
> Hi Justin,
> Thank you!
> but what are the old and new box? I have defined only one box with editconf
> command.

I don't know; you said you got a fatal error, but then you made the box larger. 
  I assumed you would know what you had done to piece together the solution.


> Regards,
> Mah
> On Tue, Dec 30, 2014 at 1:58 PM, mah maz <mahmaz71 at gmail.com> wrote:
>> Dear all,
>> I have calculated the size of the box required for my system. however,
>> when applying the g_x2top command with this box size, a fatal error occurs:
>> 'couldnt find forcefield for all atoms'. making the box larger in size,
>> this error is not appeared. what is the exact problem; box size or
>> forcefield? and does the larger box affect the simulation parameters?
>> Thank you!


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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