[gmx-users] Overriding atom type.

Yogesh Sharma yogesh.rma13 at gmail.com
Wed Dec 4 07:41:08 CET 2019


Hello Users,
I was trying to run grompp  for a membrane protein - ligand dynamics. I am
using  4 5 ligands together. Under grompp run I got error overriding
atomtype HGP1. Came out two ligands were sharing similar naming in atomtype
section. I wanted to ask is it harmless to change it manually are there any
conventions for it ? following this are there any other changes  in
topology file that i need to make?
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon ; sigma_14 epsilon_14
   CG2O6     6    12.0110      0.600     A    3.56359487256e-01
 2.928800e-01
    HGP1     1     1.0080      0.340     A    4.00013524445e-02
 1.924640e-01
   NG2S2     7    14.0070     -0.690     A    3.29632525712e-01
 8.368000e-01
   OG2D1     8    15.9994     -0.580     A    3.02905564168e-01
 5.020800e-01 ;
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon ; sigma_14 epsilon_14
    HGP1     1     1.0080      0.500     A    4.00013524445e-02
 1.924640e-01
   OG311     8    15.9994     -0.500     A    3.14487247504e-01
 8.037464e-01
* thank you for your precious time.*

* with  regards*
*Yogesh Sharma*


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