[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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