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

[Tasneem Kausar]

I was having the same problem. The atoms in topology and gro were same and
this error was there. By increasing box size the problem was resolved.
What would be tge reason for that.?

On 27 Jan 2017 22:30, "Justin Lemkul" <jalemkul at vt.edu> wrote:

>
>
> 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
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>
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