A quick question about inpcrd files:
These are the two final lines of an inpcrd file that worked:
13.2486240 12.8955690 15.7921610
125.2696010 120.1799690 106.9524940 90.0000000 90.0000000 90.0000000
Is the last line of numbers the box specifications?
Thanks,
David
On Thu, Aug 11, 2011 at 2:35 PM, David Cantu <cantudav.amber.gmail.com>wrote:
> We had to do many changes to the molecules in Xleap. We dont have a
> leap.in file.
>
> Thanks again for all the help, we'll try to load everything into Xleap
> again.
>
> I will make a leap.in file in case we do have the same problem again.
>
> Thanks,
>
> David
>
>
> On Thu, Aug 11, 2011 at 1:12 PM, Daniel Roe <daniel.r.roe.gmail.com>wrote:
>
>> It appears your restart does not contain box information. Can you
>> please post your entire leap input?
>>
>> -Dan
>>
>> On Thu, Aug 11, 2011 at 1:48 PM, David Cantu <cantudav.amber.gmail.com>
>> wrote:
>> > I used TIP3PBOX
>> >
>> > I do not see any BOX INFO. Here is the end of the inpcrd file:
>> >
>> > [dcantu.lightningsmp julie_prob]$ tail acds.inpcrd
>> > 14.8590000 11.6010000 11.1070000 13.1510000 12.8680000 7.9920000
>> > 12.6910000 13.6200000 7.6180000 12.5220000 12.1490000 7.9330000
>> > 3.5810000 11.1770000 7.1670000 4.0970000 10.5660000 6.6420000
>> > 4.2310000 11.6800000 7.6580000 6.3200000 12.0680000 7.9940000
>> > 6.6080000 11.8130000 7.1170000 6.8330000 11.5160000 8.5840000
>> > 6.3880000 12.9900000 15.3600000 7.3140000 12.7540000 15.4040000
>> > 6.3730000 13.8170000 14.8790000 14.6220000 12.5320000 2.3580000
>> > 14.7970000 11.8460000 1.7140000 13.9240000 13.0570000 1.9660000
>> > 12.9550000 12.2170000 15.1850000 13.7480000 11.7210000 14.9770000
>> > 13.2490000 12.8960000 15.7920000
>> >
>> >
>> > Thanks,
>> >
>> > David
>> >
>> >
>> > On Thu, Aug 11, 2011 at 12:30 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>> >
>> >> > I made the inpcrd on Xleap, after solvating a protein.
>> >>
>> >> What solvate cmd did you use? Do you see box info if you 'tail inpcrd'?
>> >>
>> >> Bill
>> >>
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Received on Thu Aug 11 2011 - 13:30:05 PDT
