error of gmx_mmpbsa

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Justice Mallen

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Mar 6, 2023, 4:42:16 PM3/6/23
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Screenshot from 2023-03-06 15-40-56.png

marioe911116

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Mar 6, 2023, 6:22:04 PM3/6/23
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could you please attach the topology file and the gmx_MMPBSA.log file?

Justice Mallen

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Mar 6, 2023, 6:27:57 PM3/6/23
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please find the attached files below
mmpbsa.in
gmx_MMPBSA.log

Mario Ernesto

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Mar 6, 2023, 6:31:06 PM3/6/23
to Justice Mallen, gmx_MMPBSA
please attach the topology file...

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Justice Mallen

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Mar 6, 2023, 8:59:57 PM3/6/23
to Mario Ernesto, gmx_MMPBSA
please find the attachment below

Kind Regards
Justice J Mallen


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marioe911116

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Mar 6, 2023, 9:58:32 PM3/6/23
to gmx_MMPBSA
you have this line

#include "oplsaa.ff/spce.itp"

twice in the topology file, one in line 21 and another in line 40823...

However, I will expect in line 21 something like:

 #include "oplsaa.ff/forcefield.itp"

could you please replace this line 21 and see how it goes

marioe911116

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Mar 6, 2023, 10:12:24 PM3/6/23
to gmx_MMPBSA
Great... closing conversation then....

it worked thank you so much.

Kind Regards
Justice J Mallen
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