[gmx-users] Gro file does not match topology file... continue

[Justin Lemkul]

On 1/27/17 11:48 AM, Tasneem Kausar wrote:
> Increase your box size.
>

Changing the box will not solve this issue.  If you make a mismatched system 
bigger, it's still mismatched.

-Justin

> On 27 Jan 2017 22:15, "Poncho Arvayo Zatarain" <poncho_8629 at hotmail.com>
> wrote:
>
>>
>>
>> Hello: according to the queshere abouttion and the answer send me here
>> about gro (58674) file does not mtch with the topology (58666), i checked
>> my gro file at the top corner on the left and said 58674, and at the end of
>> the file the number of molecules is the same, 58674. i used TIP3 model and
>> 2 phospholipids: 26 dppe and 230 dppe also 8960 of TIP3.
>> My top file is
>> : Include forcefield parameters
>> #include "toppar/charmm36.itp"
>> #include "toppar/compound.itp"
>> #include "toppar/DPPC.itp"
>> #include "toppar/DPPE.itp"
>> #include "toppar/TIP3.itp"
>>
>> [System]
>> : Name
>> Title
>>
>> [Molecules]
>> : Compound #mols
>> COMPOUND    72
>> DPPE                230
>> DPPC                26
>> TIP3                  8960
>> --
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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
http://mackerell.umaryland.edu/~jalemkul

==================================================