[gmx-users] dmso/peptide simulation

[Anil Kumar]

Hi,

You are on the right track .....actually the problem lies with dmso.itp
which comes with original gromacs package...in that one column of mass is
missing just after column of charge value...so you just add them and then it
will work fine. (For hint you go through meoh.itp!)

with regards
anil
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On Tue, Aug 19, 2008 at 3:23 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> prasun kumar wrote:
>
>> I have already included the dmso.itp file.still I am getting the error
>> atom type SD not found
>> thanx in advance for helping me
>>
>>
> I don't know why (grompp?) is looking for atom type SD, when the atom
> *type* is SDmso, but the atom *name* is SD.  Are you sure you have made no
> modifications to the .itp file?  Can you show us the .itp file and .top you
> are using?
>
> Otherwise we are left to guess that something entirely unexplainable is
> going on.
>
> -Justin
>
>  --
>> PRASUN (ASHOKA)
>>
>>
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>>
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>
> --
> ========================================
>
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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