[AMBER] tleap changes order of atoms in the parm file

From: Dawid das <addiw7.googlemail.com>
Date: Thu, 10 Oct 2019 16:09:16 +0200

Dear Amber Users,

I struggle with one more problem. Namely in my PDB file, the order
of units is the following:

protein
water
ions (Na+, Cl-)

But saveAmberParam yields *parm and *rtp files with the following order

protein
ions (Na+, Cl-)
water

I tried to change the order of loading libraries for ions and solvents but
it doesn't work. It's really important for me to conserve the order from
PDB file. How could I do it?

Best regards,
Dawid Grabarek


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Received on Thu Oct 10 2019 - 07:30:02 PDT