[gmx-users] NMR restrained MD

[Rama Krishna Koppisetti]

Hi Justin,

These type of dihedrals I'm using now,  Is it correct format.


[ dihedral
s
]
; GROMOS improper dihedrals
;  ai   aj   ak   al  funct   angle     fc
 LH1   LOS   LC2  LC2    2     35.26   334.72
  LC   LOS   LO   LP2    2      0.00   167.36
  LC   LOS   LO   LP2    2      0.00   167.36
[ dihedral
s
]
;  ai   aj   ak      al  funct    ph0       cLP   mult
  LC3   LNL   LH2   LC2    1      0.00     3.77    3
  LNL   LH2   LC2   LOS    1    180.00     5.86    1
  LH2   LC2   LOS    LP    1      0.00     3.77    3
  LC2   LOS    LP   LOS    1      0.00     3.19    3
   LP   LOS   LC2   LH1    1      0.00     3.77    3
  LOS   LC2   LH1   LC2    1      0.00     5.92    3
  LC2   LH1   LOS    LC    1      0.00     3.77    3


T
hanks
Rama


On Wed, Sep 11, 2013 at 8:17 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/11/13 9:05 AM, Rama Krishna Koppisetti wrote:
>
>> Hi Justin,
>>
>> Should I use R-B dihedrals for DMPC lipids rather  than periodic
>> dihedrals.
>>
>>
> You should use whatever the force field tells you.
>
>
>  I'm getting an Error message like,
>>
>> ERROR 18815 [file topol.top, line 54180]:
>>    No default Ryckaert-Bell. types
>>
>>
>> ERROR 18816 [file topol.top, line 54181]:
>>    No default Ryckaert-Bell. types
>>
>>
> What are the dihedrals on these lines?
>
>
> -Justin
>
> --
> ==============================**====================
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> Justin A. Lemkul, Ph.D.
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