Hi Daniel,
thanks for your quick response.
CPPTRAJ: Trajectory Analysis. V16.12
What exactly do you mean by entire in/output? Do you need the
trajectories and parameter files?
cpptraj.log:
# 12/11/17 14:55:44
parm ../HYN.parm7
ensemble remd01.mdcrd.01
quit
# 12/11/17 15:55:24
quit
# 12/11/17 16:03:53
parm ../HYA.parm7
parm ../HYN.parm7
# 12/11/17 16:07:41
parm ../HYN.parm7
Kind regards,
Andy
On 12/11/2017 04:41 PM, Daniel Roe wrote:
> Hi,
>
> Which version of cpptraj are you using? Also, if possible could you
> provide your entire cpptraj input and output? Thanks.
>
> -Dan
>
> On Mon, Dec 11, 2017 at 10:12 AM, Andreas Tosstorff
> <andreas.tosstorff.cup.uni-muenchen.de> wrote:
>> Hi all,
>>
>> I am trying to analyze an REMD run with cpptraj using the ensemble
>> command. My input looks like this:
>>
>> > parm ../HYN.parm7
>> Reading '../HYN.parm7' as Amber Topology
>> > ensemble remd01.mdcrd.01 trajnames
>> ../02/remd01.mdcrd.02,../03/remd01.mdcrd.03,../04/remd01.mdcrd.04,...,../64/remd01.mdcrd.64
>>
>> And the output like this:
>>
>> Reading 'remd01.mdcrd.01' as Amber NetCDF
>> Segmentation fault
>>
>> After that, cpptraj just closes.
>>
>> I am not too familiar with cpptraj and how to troubleshoot, so I'd
>> really appreciate your advice! PLease let me know if you need any
>> additional info.
>>
>> Kind regards,
>> Andreas
>>
>>
>> --
>> M.Sc. Andreas Tosstorff
>> Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
>> Department Pharmazie
>> LMU München
>> Butenandtstr. 5-13 ( Haus B)
>> 81377 München
>> Germany
>> Tel.: +49 89 2180 77059
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
Tel.: +49 89 2180 77059
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Received on Mon Dec 11 2017 - 08:00:02 PST
