[gmx-users] top/itp file to show parameters explicitly

[Alan]

Hi there,

Is there an option in pdb2gmx that when generating the top/itp file, it
could show the parameters explicitly? e.g.:

Instead of:
[ dihedrals ]
;  ai    aj    ak    al funct            c0            c1            c2
       c3
    5    13    11    12     4
   11    15    13    14     4
   15    23    21    22     4
   21    25    23    24     4
   25    32    31    33     4

(my hard hand modifications)

[ dihedrals ] ; impropers
; treated as propers in GROMACS to use correct AMBER analytical function
;    i      j      k      l   func   phase     kd      pn
     5     13     11     12      4   180.00  43.93200   2 ;     CA-     N-
    C-     O
    11     15     13     14      4   180.00   4.60240   2 ;      C-    CA-
    N-     H
    15     23     21     22      4   180.00  43.93200   2 ;     CA-     N-
    C-     O
    21     25     23     24      4   180.00   4.60240   2 ;      C-    CA-
    N-     H
    25     32     31     33      4   180.00  43.93200   2 ;     CA-   OC1-
    C-   OC2

I mean, if the parameters that are hiding in e.g.
...gromacs/top/amber99sb.ff could be showed in the top/itp file for human
readers, that would be great.

Thanks,

Alan

-- 
Alan Wilter SOUSA da SILVA, DSc
Bioinformatician, UniProt - PANDA, EMBL-EBI
CB10 1SD, Hinxton, Cambridge, UK
+44 1223 49 4588

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