[gmx-developers] Computing prot pot ener in the gmx code

[Yang Ye]

pascal.baillod at epfl.ch wrote:

>Hello,
>
>I thank you very much for your reply, David and Yang! May I ask you some more
>details?
>
>
>  
>
>>Add one more item after F_NRE
>>This is one trick so that you just need to change the memory allocation
>>in md.c to snew(ener,F_NRE+x); x is 1 for this case. If you put new 
>>energy part before F_NRE
>>    
>>
>
>2) ..would this new energy part be F-EPOTprot (as re-used in my new routine
>sum_epotPROT below)? Should I first define it, as you suggest, in idef.h, as:
>
>typedef atom_id t_iatom;
>
>/* this MUST correspond to the 
>   t_interaction_function[F_NRE] in gmxlib/ifunc.c */
>enum {
>  F_BONDS,
>/*  ......... a list of other contributrions*/
>  F_DVDL,
>  F_DVDLKIN,
>  F_NRE,             /* This number is for the total number of energies	*/
>  F-EPOTprot         /* MY NEW CONTRIBUTION, after F_NRE */
>};
>  
>
Yes.
-- 
/Regards,/
Yang Ye
/Computational Biology Lab
School of Biological Sciences
Nanyang Technological University
Singapore
Tel: 6316-2884
/