By the way..I get also this error in mdout_analizer.py:
$ mdout_analyzer.py nmr.min.mdout
Traceback (most recent call last):
File "/home/elisa/amber16/bin/mdout_analyzer.py", line 63, in <module>
mdout = MdoutClass(f)
File
"/home/elisa/amber16/lib/python2.7/site-packages/mdoutanalyzer/mdout.py",
line 87, in __init__
self.get_data()
File
"/home/elisa/amber16/lib/python2.7/site-packages/mdoutanalyzer/mdout.py",
line 224, in get_data
self.data[term].add_value(float(term_val))
ValueError: could not convert string to float:
is this something similar?
Elisa
On Mon, Jun 6, 2016 at 4:21 PM, Elisa Pieri <elisa.pieri90.gmail.com> wrote:
> Yes, thanks, it worked!
>
> Elisa
>
> On Mon, Jun 6, 2016 at 4:16 PM, Jason Swails <jason.swails.gmail.com>
> wrote:
>
>> Sorry, this is a bug in cpinutil.py which the test case did not test for.
>> You can modify $AMBERHOME/bin/cpinutil.py and change writeParm (on line
>> 264) to write_parm, and it should work.
>>
>> I will release an update for this soon.
>>
>> Thanks for the report,
>> Jason
>>
>> On Mon, Jun 6, 2016 at 9:46 AM, Elisa Pieri <elisa.pieri90.gmail.com>
>> wrote:
>>
>> > Hi,
>> >
>> > sorry to bother again, but I'm trying to create the cpin file and the
>> parm
>> > file with modifications for ASP and GLU as I usually do it and I get
>> this
>> > cpinutil error:
>> >
>> > $ cpinutil.py -p nmr.parm7 -igb 2 -o nmr.cpin -op nmr.modO.parm7
>> -resnames
>> > AS4 GL4 HIP LYS TYR CYS
>> > Traceback (most recent call last):
>> > File "/home/elisa/amber16/bin/cpinutil.py", line 294, in <module>
>> > main(opt)
>> > File "/home/elisa/amber16/bin/cpinutil.py", line 264, in main
>> > parm.writeParm(opt.outparm)
>> > AttributeError: 'AmberParm' object has no attribute 'writeParm'
>> >
>> > So I get the cpin but non the modO file. Do you know what is it going
>> on?
>> >
>> > Elisa
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>> >
>>
>>
>>
>> --
>> Jason M. Swails
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
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Received on Mon Jun 06 2016 - 08:00:02 PDT
