AMBER Archive (2008)

Subject: RE: AMBER: error when read inpcrd

From: WANG,YING (wangying_at_ufl.edu)
Date: Tue May 27 2008 - 16:14:02 CDT

I creat this inpcrd by loading pdb file into leap then solvate it
with Tip3pbox. NTX is default value.
Thanks!!

On Tue May 27 16:50:23 EDT 2008, Ross Walker
<ross_at_rosswalker.co.uk> wrote:

> Hi Wang,
>
> What did your input file look like? In particular the value of
> NTX? Also is
> this an inpcrd file (from leap) or is this a restart? If so how
> did you
> create that file?
>
> All the best
> Ross
>
>> -----Original Message-----
>> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu]
>> On Behalf
>> Of WANG,YING
>> Sent: Tuesday, May 27, 2008 1:32 PM
>> To: amber_at_scripps.edu
>> Subject: AMBER: error when read inpcrd
>>
>> Hi, ambers,
>>
>> I meet a problem when i use amber 9 to do the minimisation. the
>> mdout file give me the error message is as below:
>>
>> --------------------------------------------------------------------------
>> ------
>> 1. RESOURCE USE:
>> --------------------------------------------------------------------------
>> ------
>>
>> | Flags: MPI
>> getting new box info from bottom of inpcrd
>> | INFO: Old style inpcrd file read
>>
>> peek_ewald_inpcrd: SHOULD NOT BE HERE
>>
>>
>> then the simulation was killed. I check the inpcrd file the box
>> information on the bottom indeed. could anybody tell me why?
>> Thanks a lot!!
>>
>>
>>
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> 

--
WANG,YING
Mechanical and Aerospace Engineering
University of Florida
Office: NEB 139
TEL: 001-352-846-3030

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