Re: Re: AMBER: rdparm: a parameter array overflowed

From: ying xiong <yxiong99.163.com>
Date: Tue, 25 Oct 2005 14:3:27 +0800

David A. Case,
    My systems include two coenzymes and one ligand, I use force field parm99 to protein, and gaff to small molecule(coenzyme and ligand). So the atom types are larger than 60. Now I decide to use parm99 force field to one coenzyme in order to decrease the atom type.


========================

>On Mon, Oct 24, 2005, ying xiong wrote:
>
>> NATOM = 18610 NTYPES = 19 NBONH = 9173 MBONA = 9638
>> NTHETH = 20949 MTHETA = 13180 NPHIH = 39052 MPHIA = 24559
>> NHPARM = 0 NPARM = 0 NNB = 102825 NRES = 1204
>> NBONA = 9638 NTHETA = 13180 NPHIA = 24559 NUMBND = 94
>> NUMANG = 202 NPTRA = 69 NATYP = 61 NPHB = 0
>> IFBOX = 0 NMXRS = 86 IFCAP = 0 NEXTRA = 0
>>
>>
>> rdparm: a parameter array overflowed
>>
>> (e.g. the table of dihedral params)
>
>You have 61 atom types (NATYP), and the program is only dimensioned to allow
>60 such types. I don't recall ever having seen this sort of error before.
>How did you construct your system? Which force field, what type of molecule,
>etc.?
>
>The "fix" is not hard: edit parms.h to increase the maximum dimension of
>the array "solty". Then edit rdparm.f to change the corresponding number in
>the error message. Then recompile.
>
>But let us also know how you got this problem. The aggravating thing (to
>everyone) is that the solty array is no longer used in the program anyway.
>Someone might volunteer to (carefully!) fix that for amber 9: it looks to me
>like if rdparm just skips reading the solty array we should probably be OK.
>
>....dac
>
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= = = = = = = = = = = = = = = = = = = =
                        

        崑

 
                                 
        ying xiong
        yxiong99.163.com
          2005-10-25




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Received on Tue Oct 25 2005 - 07:53:00 PDT
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