Hello Amber Users,
maybe I found some bug in respgen...and I think it's nice that you know about it too...
In the AMBER-Tools if one uses respgen and restrained charge groups in an inputfile to generate as output an inputfile for the RESP-program.
And there are x times 8 atoms in this group, it will write out the correct format, but with an additional empty line trailing...
see
http://q4md-forcefieldtools.org/RED/resp/ at section for 7th & 7.1th and 8th areas...for the needed format...
Also if the record has not ended there...and as one can expect, it confuses RESP, but one gets still charges out, but they are completely not reliable.
I think the reason are the following code lines:
if(count >= 8) {
count = 0;
fprintf(fpout, "\n");
}
they are identical for ambertools1.5 (lines 367-370) and ambertools12 (lines 394-397)...so if this could be fixed for everybody, would be great...
Thanks a lot...
Marko
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Received on Thu May 03 2012 - 10:00:02 PDT
