[gmx-users] adding of a new force field in gromacs 4.5.1

[Mark Abraham]

On 24/01/2011 6:16 PM, mina Madah wrote:
> Dear all
>
> I use charmm27 as a default for making my force field file , and now I 
> need .n2t file while charmm27 don't have .n2t file .
>  I use oplsaa as a default for .n2t file and g_x2top and could not 
> read this file .
>

That simply won't work. The atom-naming schemes are totally different.

Without knowing your overall objective (including why you think charmm27 
is a good template, and why you think you need to use g_x2top), it's 
hard to say anything more.

Mark

>  this is my .n2t file  :
> H    HP         -0.18    1.0080    1    C 0.150
> H    HE2        -0.12   1.0080    1    C 0.150
> C    CPT        0.145   12.011    3    C 0.150   C 0.150   C 0.150
> C    CE2        0.145   12.011    3    H 0.108   H 0.108   C 0.150
> N    NAB        -0.5    14.0067    3    H 0.108   C 0.150   B 0.0
> N    NAB2       -0.5    14.0067 3    B 0.0     C 0.140   B 0.0
> N    NB3        -0.5    14.0067 3    B 0.0     B 0.0     B 0.0
> N    NB2        0       14.0067 3    B 0.0     B 0.0     H 0.108
> B    BAN        -0.5    10.8110 3    H 0.108   C 0.140   N 0.123
> B    BAN2       -0.5    10.8110 3    N 0.123   C 0.132   N 0.123
> B    BN3        0       10.8110 3    N 0.123   N 0.123   N 0.123
> B    BN2        0.5     10.8110 3    B 0.0     B 0.0     H 0.108
> H    H1B        0.06    1.0080     1    B 0.0
> H    H2B        0.06    1.0080     1    B 0.0
> H    HCB        0.06    1.008     1    C 0.108
> H    HCN        0.06    1.008     1    C 0.108
> H    H1N        0.30    1.0080    1    N 0.095
> H    H2N        0.30    1.0080    1    N 0.095
> C    CAB        -0.12   12.011    3    C 0.150   C 0.150   B 0.0
> C    CAN        0.5     12.011     3    C 0.133   N 0.132   C 0.150
> C    CNH        0.5     12.011     3    C 0.133   N 0.132   H 0.108
> C    CBH        0.5     12.011     3    C 0.133   B 0.0     H 0.108
> is my manner true?
> any help will highly appreciated.
>
>

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