Daniel,
Many thanks. I gathered that much but .... It seems that ptraj was jinxed yesterday. I tried it today again. Same input files. It worked seamlessly.
Black magic?
All the best
George
On Jan 6, 2011, at 3:47 PM, Daniel Roe wrote:
> Hi,
>
> The issue appears to be here:
>
> On Wed, Jan 5, 2011 at 11:12 AM, George Tzotzos <gtzotzos.me.com> wrote:
>>
>> PTRAJ: reference 2ogn_3og_solv.inpcrd
>>
>> PTRAJ: rms reference out equil.rmsd .CA,C,N
>> WARNING in ptraj(), rms to reference: missing reference structure.
>> Set this prior to this rms with the command "reference"
>> Ignoring command...
>
> This indicates that for some reason the reference structure you
> specified (2ogn_3og_solv.inpcrd) did not load correctly. Check that
> this reference structure matches the prmtop you are using. Also, try
> to load 2ogn_3og_solv.inpcrd in a separate ptraj run:
>
> trajin 2ogn_3og_solv.inpcrd
> go
>
> And see if any error messages pop up. Let me know if you have any more issues.
>
> -Dan
>
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Received on Thu Jan 06 2011 - 07:30:03 PST
