[gmx-users] co-solvent topologies (G53a?)

[Alessandra Villa]

>
> Hi
>
> Does anybody have Gromos (G53a?) .itp topology files for methanol (Walser
> et. al, JCP 2000) and DMSO (Geerke et al., JPC-B 2004)?
>
> Tryed to build those files, but I have doubts that they are ok.

Both the topologies can be deduced from the ffG53a...  rtp file.
Anyway hereby I send you the top file of DMSO that I have (Geerke et al., 
JPC-B 2004). I do not have anymore 
The topology of methanol (Walser et. al, JCP 2000).

kind regards

Alessandra

*****
#include "ffG53a5.itp" ; or "ffG53a6.itp"

[ moleculetype ]
; name  nrexcl
DMSO	2

[ atoms ]
;   nr    type   resnr  residu  atom    cgnr    charge
     1     SDMSO     1   DMSO    SD      1        0.12753 32.06000
     2     CDMSO     1   DMSO    CD1     1        0.16  15.03500
     3     ODMSO     1   DMSO    OD      1       -0.44753   15.99940
     4     CDMSO     1   DMSO    CD2     1        0.16    15.03500

[ bonds ]
;  ai    aj funct          b0       kb
     1     2     2       0.1937991  4.9500e+06
     1     3     2       0.153    8.0400e+06
     1     4     2       0.1937991 4.9500e+06

[ angles ]
;  ai    aj    ak   funct        theta       kt
3       1       2       2       106.75  503.0
3       1       4       2       106.75  503.0
2       1       4       2        97.40  469.0

[ dihedrals ]
;  ai  aj      ak      al   funct     xi         kxi 
1       2       4       3       2 35.264     334.720    ; default params

[ system ]
DMSO

[ molecules ]
DMSO 208


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>
> Regards,
> Nuno
>