CHARMM c40b2 APBS module installation problem

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Bogdan Marekha

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Dec 8, 2016, 12:03:02 PM12/8/16
to APBS users
Hi everyone,

I am trying to connect CHARMM version c40b2 with APBS v 1.4.2 compiled from source following the procedure outlined in  https://mccammon.ucsd.edu/iapbs/doc/charmm.html#_building_charmm_apbs_module .

I am stuck in the very beginning as in the CHARMM release I am dealing with there is no source/fcm folder, so I cannot execute

cd ../fcm
ln -bs $APBS_PREFIX/apbs/contrib/iapbs/modules/CHARMM/apbs_fcm.f ./apbs.fcm

Moreover, the patching directives

patch -p0 < $APBS_PREFIX/apbs/contrib/iapbs/modules/CHARMM/patches/c35b2/pbeq.patch
patch -p0 < $APBS_PREFIX/apbs/contrib/iapbs/modules/CHARMM/patches/c35b2/install.patch
patch -p0 < $APBS_PREFIX/apbs/contrib/iapbs/modules/CHARMM/patches/c35b2/Makefile_gnu.patch

are only successful for the second file.

Is there a more recent manual on interfacing APBS 1.4.2 with late version of CHARMM like c40b2?

Any help is appreciated.

Regards,
Bogdan

Robert Konecny

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Dec 9, 2016, 11:29:32 AM12/9/16
to Bogdan Marekha, APBS users, apbs-...@lists.sourceforge.net
Hi Bogdan,

the latest supported CHARMM version with iAPBS is 35b2. I don't have access
to the version you are using. But perhaps I can guide you to correctly
patch your version. I'll contact you off the list.

Best,

Robert
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