Got your input files. Will look into this shortly...
-----Original Message-----
From: Qizhi Cui [mailto:Qizhi.Cui.bri.nrc.ca]
Sent: Tuesday, August 10, 2010 15:27
To: AMBER Mailing List; Ross Walker
Subject: Re: [AMBER] restrain group specification for GPU
Hi Ross,
We have applied the latest bugfixes. I tested again and the problem
still exists.
Thanks,
Qizhi
Ross Walker wrote:
> Hi Qizhi,
>
>
>> I tried to run pmemd.cuda at MD heating step where I have two residues
>> groups to be restrained as following:
>>
>> Hold the solute fixed
>> 20.0
>> RES 1 848
>> RES 937 939
>> END
>> END
>>
>
> In addition to posting your input files as Scott suggests can you also
> verify that you have applied all the latest bugfixes? In particular bugfixes
> 3 to 5.
>
> All the best
> Ross
>
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
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Received on Tue Aug 10 2010 - 17:30:03 PDT
