[gmx-users] error regarding NA+ atom

vijay kumar hinge vijay vijaybioinfo2 at gmail.com
Wed Aug 22 11:32:30 CEST 2007

Respected sir/madem,
i am using gromacs - 3.1.4  version on sunsolaris platform.i got error at
position restrain at grompp step ,telling dat  NO SUCH MOLECULE TYPE
NA+(both are in caps).beofre dat the error which i got , ihv done following
1.first i hv excuted pdb2gmx command den i noted down the charge which given
as out put.charge is -1
2.after editconf(-d 0.9),genbox ,energy minimization(grompp,mdrun)  i had
manipulated da  .top file by adding #include 'ions.itp,removed one water
molecloe from SOL and added NA+     1 at da end of topology file .
den i got error after runing da grompp of position restrain ,and i had
changed pr.mdp file ,in that i was added da SOL,0.1,300 (temp)
thanking u for ur patiency
vijaya kumar hinge
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