[gmx-users] Trehalose RTP file trouble

[Michael McGovern]

Hi everyone.  I'm doing some simulations involving the sugar trehalose, with the 53a6 force field.  There is an odd issue I am having with the rtp file for trehalose.  It seems to be charged.  Here is the beginning of the rtp entry:
 [ TRH ] [ atoms ]  HO4     H     0.41000     0   O4    OA    -0.64200     0   C4   CH1     0.23200     0   C3   CH1     0.23200     1   O3    OA    -0.64200     1  HO3     H     0.41000     1   C2   CH1     0.23200     2   O2    OA    -0.64200     2  HO2     H     0.41000     2   C6   CH1     0.23200     3   O6    OA    -0.64200     3  HO6     H     0.41000     3   C5   CH1     0.37800     4   O5    OA    -0.45000     4   C1   CH1     0.24200     4   O1    OA    -0.34000     4  C1'   CH1     0.24200     4  O5'    OA    -0.45000     4  C5'   CH1     0.37800     4  C4'   CH1     0.27500     5  O4'    OA    -0.60000     5 HO4'     H     0.47000     5  C3'   CH1     0.23200     6  O3'    OA    -0.64200     6 HO3'     H     0.41000     6  C2'   CH1     0.23200    
 7  O2'    OA    -0.64200     7 HO2'     H     0.41000     7  C6'   CH1     0.23200     8  O6'    OA    -0.64200     8 HO6'     H     0.41000     8
Charge group 5 has a net charge of +0.145.  Is this a typo?  Should I just change it to be the same as the other C-O-H charge groups?


      
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