Dear Ross;
Thank you for your quick response.
I also ask you to improve the limit of "igr" (from 200 atoms to 1000 atoms etc)
If it is possible, we would like to use the distance between the center of mass of C$B&A(B atom in Protein etc. and ligand
I'm looking forward to hearing your good news.
Thanks
Takeshi
--------------------------------------------------------------------------------------------------------
Takeshi Baba
Division of Chemical Engineering,
Department of Materials Engineering Science,
Graduate School of Engineering Science,
Osaka University, Toyonaka, Osaka 560-8531, JAPAN
Tel: +81-6-6850-6266, Fax: +81-6-6850-6268
E-mail: tbaba.cheng.es.osaka-u.ac.jp
--------------------------------------------------------------------------------------------------------
2014/07/03 1:18$B!"(BRoss Walker <ross.rosswalker.co.uk> $B$N%a!<%k!'(B
> Hi Takeshi,
>
> Unfortunately bureaucratic stuff keeps getting in the way of useful work
> but the COM support is now at the top of the list and being actively
> worked on as I write so my hope is that it will not be long before we are
> good to release it, hopefully within a month or two.
>
> All the best
> Ross
>
>
> On 7/2/14, 8:52 AM, "Takeshi Baba" <tbaba.cheng.es.osaka-u.ac.jp> wrote:
>
>> Dear Jason;
>>
>> Thank you for your kind response.
>> I hope that pmemd.cuda support COM restraints to do umbrella sampling etc
>> in the near future.
>>
>> Thanks
>> Takeshi
>> --------------------------------------------------------------------------
>> ------------------------------
>> Takeshi Baba
>> Division of Chemical Engineering,
>> Department of Materials Engineering Science,
>> Graduate School of Engineering Science,
>> Osaka University, Toyonaka, Osaka 560-8531, JAPAN
>> Tel: +81-6-6850-6266, Fax: +81-6-6850-6268
>> E-mail: tbaba.cheng.es.osaka-u.ac.jp
>> --------------------------------------------------------------------------
>> ------------------------------
>>
>>
>>
>>
>> 2014/07/02 0:29$B!"(BJason Swails <jason.swails.gmail.com> $B$N%a!<%k!'(B
>>
>>> Jason
>>
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Received on Wed Jul 02 2014 - 10:00:02 PDT
