Dear Hamed,
> 2- I think maxq is the max number of centers and maxmol is the max
> number of molecules; but I am not sure what maxlgr is and how it
> should be balanced with other values? There is an advice in a
> discussion in 2009
> (http://structbio.vanderbilt.edu/archives/amber-archive/2009/3026.php) to
> pay attention to the multiple occurrences of these values in resp.F,
> but I couldn't understand why and how is it important?
the multiple occurrences is _not_ any more true for the last versions
of the AmberTools (they are replaced by 'include' calls in the source
code)...
but, this is still true for the standalone version of the RESP program
available at
http://q4md-forcefieldtools.org/RED/resp/ where one looks
for:
parameter (maxq = 8000)
parameter (maxlgr = 900)
parameter (maxmol = 400)
grep -n "maxmol =" resp.f
202: parameter (maxmol = 400)
311: parameter (maxmol = 400)
492: parameter (maxmol = 400)
721: parameter (maxmol = 400)
805: parameter (maxmol = 400)
924: parameter (maxmol = 400)
1032: parameter (maxmol = 400)
1129: parameter (maxmol = 400)
1203: parameter (maxmol = 400)
1274: parameter (maxmol = 400)
1372: parameter (maxmol = 400)
1823: parameter (maxmol = 400)
1908: parameter (maxmol = 400)
2033: parameter (maxmol = 400)
2108: parameter (maxmol = 400)
grep -n "maxq =" resp.f
200: parameter (maxq = 8000)
309: parameter (maxq = 8000)
490: parameter (maxq = 8000)
719: parameter (maxq = 8000)
803: parameter (maxq = 8000)
922: parameter (maxq = 8000)
1030: parameter (maxq = 8000)
1127: parameter (maxq = 8000)
1201: parameter (maxq = 8000)
1272: parameter (maxq = 8000)
1370: parameter (maxq = 8000)
1821: parameter (maxq = 8000)
1906: parameter (maxq = 8000)
2031: parameter (maxq = 8000)
2106: parameter (maxq = 8000)
grep -n "maxlgr =" resp.f
201: parameter (maxlgr = 900)
310: parameter (maxlgr = 900)
491: parameter (maxlgr = 900)
720: parameter (maxlgr = 900)
804: parameter (maxlgr = 900)
923: parameter (maxlgr = 900)
1031: parameter (maxlgr = 900)
1128: parameter (maxlgr = 900)
1202: parameter (maxlgr = 900)
1273: parameter (maxlgr = 900)
1371: parameter (maxlgr = 900)
1822: parameter (maxlgr = 900)
1907: parameter (maxlgr = 900)
2032: parameter (maxlgr = 900)
2107: parameter (maxlgr = 900)
-> as you can see there are multiple occurrences of maxmol, maxq and
maxlgr in resp.f...
regards, Francois
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Received on Mon Jul 22 2013 - 03:30:03 PDT
