Re: [AMBER] bug in respgen ?

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Wed, 28 Sep 2011 18:03:53 +0200

Dear Dr Case,

>> my problem is not that the RESP manual is not 100% correct - my problem is
>> that *respgen* produces RESP input that is not correct.
>>
>> So, bottom line: respgen produces an input according to the (old version of
>> the) manual, but this is simply not what resp expects as input.
>
> We certainly want to correct this, but I'm not a respgen user myself. I'm
> cc-ing this Junmei, who may have comments. But some questions: is Francois'
> description about when the error occurs (and why) likely to be
> correct? Could
> you (re-)post an input file which illustrates the problem? Do you know what
> the correct respgen output should be?

I generated the RESP inputs with R.E.D. Server so that an example of
the problem is described. However, the data generated using the public
account of R.E.D. Server are kept only 5 days in the machine hard
drives....

See http://q4md-forcefieldtools.org/REDS/faq.php#11

So I copied the former addresses into:
Bug-nmol-1/P3661
NoBug-nmol-2/P3662

Thus, the 2 temporary addresses (will be deleted soon):
http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADF5pADFoGC7KADF8GAD8TMADFLj1QfBvWkKzDNADF/P3661.html
http://cluster.q4md-forcefieldtools.org/~ucpublic1/ADF1ADFIfcTUfQDADF5flv3ZnugUJUIUCWhyrN50/P3662.html

are saved into 2 permanent addresses:

http://cluster.q4md-forcefieldtools.org/~ucpublic1/Bug-nmol-1/P3661.html
http://cluster.q4md-forcefieldtools.org/~ucpublic1/Bug-nmol-1/P3661/Data-R.E.D.Server/input1_m1.sm

http://cluster.q4md-forcefieldtools.org/~ucpublic1/NoBug-nmol-2/P3662.html
http://cluster.q4md-forcefieldtools.org/~ucpublic1/NoBug-nmol-2/P3662/Data-R.E.D.Server/input1_m1.sm

There is no bug in the RESP inputs generated by R.E.D. Server; the
Antechamber problem is related to the case .:
http://cluster.q4md-forcefieldtools.org/~ucpublic1/Bug-nmol-1/P3661/Data-R.E.D.Server/input1_m1.sm

regards, Francois



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Received on Wed Sep 28 2011 - 09:30:03 PDT
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