O.K cheers
I assume that this is irrelevant in vacuum with no cut-offs
Gavin
Justin A. Lemkul wrote:
>
>
> Gavin Melaugh wrote:
>> As you can see atomnr 7 HC should belong to the same charge group (1) as
>> atomnr 1&2. From the tpr file atomnr 7 (in this file 6) seems to have
>> its own charge group (3).
>>
>> [atoms]
>> ; atomnr type resnr residue name cgnr charge mass
>> 1 CA 1 CGE CA 1 -0.1150 12.0110
>> 2 CB 1 CGE CB 1 0.0000 12.0110
>> 3 CA 1 CGE CA 2 -0.1150 12.0110
>> 4 CB 1 CGE CB 2 0.0000 12.0110
>> 5 CA 1 CGE CA 3 -0.1150 12.0110
>> 6 CB 1 CGE CB 3 0.0000 12.0110
>> 7 HC 1 CGE HC 1 0.1150 1.0080
>> 8 CU 1 CGE CU 13 0.2650 13.0190
>> 9 NU 1 CGE NU 13 -0.5970 14.0070
>> 10 HC 1 CGE HC 2 0.1150 1.0080
>> 11 CU 1 CGE CU 14 0.2650 13.0190
>> 12 NU 1 CGE NU 14 -0.5970 14.0070
>> 13 HC 1 CGE HC 3 0.1150 1.0080
>> 14 CU 1 CGE CU 15 0.2650 13.0190
>> 15 NU 1 CGE NU 15 -0.5970 14.0070
>>
>> cgs:
>> nr=112
>> cgs[0]={0..1}
>> cgs[1]={2..3}
>> cgs[2]={4..5}
>> cgs[3]={6..6}
>> cgs[4]={7..8}
>> cgs[5]={9..9}
>> cgs[6]={10..11}
>> cgs[7]={12..12}
>> cgs[8]={13..14}
>> cgs[9]={15..16}
>> cgs[10]={17..18}
>> cgs[11]={19..20}
>> cgs[12]={21..21}
>> cgs[13]={22..23}
>> cgs[14]={24..24}
>> cgs[15]={25..26}
>> cgs[16]={27..27}
>> cgs[17]={28..29}
>> cgs[18]={30..31}
>> cgs[19]={32..33}
>> cgs[20]={34..35}
>> cgs[21]={36..36}
>> cgs[22]={37..38}
>> cgs[23]={39..39}
>> cgs[24]={40..41}
>> cgs[25]={42..42}
>> cgs[26]={43..44}
>> cgs[27]={45..46}
>>
>>
>
> Then it seems pretty clear that one cannot have discontinuous charge
> groups. I will find somewhere to put this fact in the manual. It may
> be a useful enhancement request. If you need these discontinuous
> charge groups in your topology, you'll have to reorganize it such that
> all grouped atoms are consecutive.
>
> -Justin
>
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