[gmx-users] Error while running MD in DMSO!

2007-05-12 Thread Anil Kumar 
Dear All,

I am running my simulations in explicit MeOH and DMSO. In case of MeOH, it
is running fine but while running in DMSO.

After running genbox i am having problem in running grompp for energy
minimization.
Error which i got is given below.

Cleaning up temporary file gromppkkHvWC
Fatal error: Atomtype 'SD' not found!

Please, anyone let me know why it is happening when i had used the
dmso.gro and dmso.itp files which is available by default to top folder.

Thanks in advance.

With Warm Regards
Anil

-- 
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(¨`•.•´¨)¸.•´ Smiling!
`•.¸.•´
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 «•´¨*•.¸¸. *  ANIL  *.¸¸.•*¨`•»
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ANIL KUMAR(Research Scholar),
Bio-Organic Lab No-336(2nd Floor),
Dept. of Chemistry,I.I.T.Bombay,Powai,
Mumbai-400076,
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Re: [gmx-users] Error while running MD in DMSO!

2007-05-12 Thread Mark Abraham 

Anil Kumar wrote:

Dear All,

I am running my simulations in explicit MeOH and DMSO. In case of MeOH, it
is running fine but while running in DMSO.

After running genbox i am having problem in running grompp for energy
minimization.
Error which i got is given below.

Cleaning up temporary file gromppkkHvWC
Fatal error: Atomtype 'SD' not found!

Please, anyone let me know why it is happening when i had used the
dmso.gro and dmso.itp files which is available by default to top folder.


They have to match the force field you're using, and the structure file 
you're using.


Mark
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