Dear Charles:
I will try some permutations of the control statements, and if I can get
the scripts to work, I will document the changes that I made and send it
off to you. If not, I'll tar up a complete example and send it to you
next week.
Thanks again for all of your help!
Keith
Charles at schwieters.org wrote:
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>Hello Keith--
>
>It seems that XPLOR 98 was an MSI product which was somewhat modified
>from X-plor version 3.851. We do not have the source code to XPLOR 98,
>and cannot guarantee that XPLOR 98 scripts will work with Xplor-NIH.
>
>
>
>>Thank you very much for your response. (John Kuszewski also responded.)
>>I've now encountered the same problem with a single (non-nested) "while"
>>loop. The legacy script (attached), and a command file that calls the
>>script (attached), work fine using XPLOR 98.1 under UNIX (two minimized
>>structures are produced), but with XPLOR-NIH under Linux, the first
>>structure is produced, and then the while loop error occurs:
>>
>>
>>
>
>what I really need is a complete example, with all input files
>included. You should remove any data, however, as this is only a parsing
>issue. John and I discussed this briefly, and it seems to be due to
>limitations of the @ and @@ control statements, but what exactly is
>tripping you up is not yet clear. One or more complete examples will
>allow us to reproduce the problem, and likely fix it, or find an easy
>workaround.
>
>
>
>>Also, is ABNR minimization supported by XPLOR-NIH? (The line "mini abnr
>>nstep=2000 end" was not recognized). Are there alternatives to Powell? I
>>often encounter situations where ABNR works but Powell fails.
>>
>>
>>
>
>It seems that MSI grabbed ABNR from charmm for XPLOR 98. We don't have
>it. Implementation of this algorithem within the IVM is on our todo
>list. In practise, we've found powell minimization as implemented in the
>IVM (accessed using dynamics internal) to be adequate for all purposes
>to date.
>
>best regards--
>Charles
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