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trr2all: Can't recognize gmx dump with trr2all Tool on Linux Cluster

1

Dear Dr. Li, I encountered some issues while using your trr2all tool. Due to the significant computational load, I attempted to utilize the tool on a Linux cluster. It seems...

unknown-fractal

gmx_ir.bsh:This script is producing NAN results when calculating the infrared spectra of TIP4P water.

6

Dear Dr.Li, I tried the three-point water models spc, spce and the results were fine, but when calculating the infrared spectra of TIP4P water, all the data came out as...

Iam-ZZG

gmx_MMPBSA: step3,awk: cmd. line:468: (FILENAME=_pid.pdb FNR=119376) warning: exp: argument 886.554 is out of range

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Dear Dr. Li, I have used gmx_MMPBSA.bsh to calculate the Gibes free energy. But the last step always reported error which is :awk: cmd. line:468: (FILENAME=_pid.pdb FNR=119376) warning: exp: argument...

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