[gmx-users] non-water solvent + gmx solvate

[Kevin Boyd]

Hi,

Which version are you using? As of 2019 gmx solvate should support nonwater solvents and topology updating.

If it’s not working with 2019, can you open up an issue on redmine.gromacs.org and upload your use files? I can take a look.

Thanks,

Kevin

> On May 26, 2019, at 9:44 AM, Jones de Andrade <jdandrade at iq.ufrgs.br> wrote:
> 
> Hi.
> 
> Have you tried the packmol software?
> 
> Good luck,
> 
> Jones
> -- 
> Jones de Andrade
> (jdandrade at iq.ufrgs.br)
> DFQ/IQ/UFRGS
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> Em 26 de maio de 2019 04:22:58 BRT, Alex <nedomacho at gmail.com> escreveu:
>> Hi all,
>> 
>> I have a custom model for acetonitrile, which works fine when filling
>> up 
>> a box using insert-molecules. When trying to use gmx solvate starting 
>> from a non-empty box, the utility displays a promising "Generating 
>> solvent configuration" and proceeds into nothingness with 100% CPU
>> load. 
>> Trying a range of -radius and -scale values does not help. The reason 
>> for using solvate is of course the automatic topology update and not 
>> having to specify the number of solvent molecules.
>> 
>> Is there any hope or should solvate be abandoned for non-water? Yes, I 
>> did google this, and didn't like what I found 
>> (https://nam01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FDocumentation%2FHow-tos%2FNon-Water_Solvation&amp;data=02%7C01%7Ckevin.boyd%40uconn.edu%7Cb79a61ececb94475e39808d6e1e12970%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C1%7C636944754526095853&amp;sdata=t%2BM5WPuqKTDG07%2FwlnFGHsthnvd1V%2FR1NvJd4qBHEiw%3D&amp;reserved=0). I 
>> wonder if anything has changed...
>> 
>> Thanks,
>> 
>> Alex
>> 
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