Hello
have used following group specification?
:1-112.CA,N,C
> Hello,
> I removed all the spaces and the result is the same as before.
>
> input file
>
>
> output file
>
>
>
>
>
>
> 发件人： Daniel Roe
> 发送时间： 2011-03-24 15:02:43
> 收件人： AMBER Mailing List
> 抄送：
> 主题： Re: [AMBER] odd output from rms measurement
>
> Hi,
> On Wed, Mar 23, 2011 at 8:35 PM, Jason Swails <jason.swails.gmail.com> wrote:
>> Dan or Tom would probably know this better than me, but it seems that the
>> existence of spaces in the mask definition (without using "" to encompass
>> them) could be problematic, as the parser would interpret that as different
>> tokens. No guarantee this is true, since I'm not a ptraj expert.
> Just to confirm, Jason is correct on this; ptraj will interpret
> :1-112 .CA, C, N
> as four separate tokens and will only use ":1-112" as the mask. Remove
> the spaces to get ptraj to process the entire mask.
> -Dan
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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Thu Mar 24 2011 - 03:00:02 PDT
