Dear Amber users, I am trying to calculate RESP charges with antechamber from GAMESS-US output. I see that I need a PUNCH file but I have never seen one and have idea what it should look like. The subject seems to be poorly documented. antechamber -i test.dat -fi gamess -o resp.mol2 -fo mol2 -c resp -eq 2 How can I generate a PUNCH file? What should it look like? Can someone please share one with me? This is my input to get Mulliken charges from GAMESS. Can someone suggest how I need to edit this to get a PUNCH file? Does the extension matter to antechamber - .log or .dat? # GAMESS INPUT FILE
$SYSTEM MEMDDI=400 MWORDS=200 $END
$CONTRL RELWFN=LUT-IOTC ISPHER=1 SCFTYP=RHF MAXIT=200
DFTTYP=B3LYP RUNTYP=ENERGY ICHARG=0 MULT=1 $END
$STATPT NSTEP=1000 $END
$ELPOT IEPOT=1 WHERE=PDC $END
$PDC PTSEL=CONNOLLY CONSTR=NONE $END
$BASIS GBASIS=SPKRDZC $END
$SCF DIRSCF=.TRUE. $END
$DATA Cluster/6-31G C1 PT
78.0
0.0160321744
-0.2082819868
-0.1009437405 CL
17.0
-1.6417024430
1.0103777598
-1.2164634440 N
7.0
-1.4166786092
-1.1690025456
1.0116726610 CL
17.0
1.6725016009
-1.4400559218
1.0016891461 N
7.0
1.4447375448
0.7532160924
-1.2170189176 H
1.0
-1.8522367882
-0.5228264135
1.6734346056 H
1.0
-0.9868294567
-1.9341716738
1.5397591238 H
1.0
-2.1592249953
-1.5426330450
0.4163336616 H
1.0
0.9903508114
1.3584394432
-1.9074080925 H
1.0
2.0433563725
0.0813681723
-1.7026474615 H
1.0
2.0505937885
1.3258701187
-0.6251075421
$END
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Received on Tue Nov 04 2025 - 01:00:02 PST
